REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1evj_1_D DATA FIRST_RESID 30 DATA SEQUENCE RRFGYAIVGL GKYALNQILP GFAGCQHSRI EALVDGNAEK AKIVAAEYGV DATA SEQUENCE DPRKIYDYSN FDKIAKDPKI DAVYIILPNS LHAEFAIRAF KAGKHVMCEK DATA SEQUENCE PMATSVADCQ RMIDAAKAAN KKLMIGYRCH YDPMNRAAVK LIRENQLGKL DATA SEQUENCE GMVTTDNSDV MDQNDPAQQW RLRRELAGGG SLMDIGIYGL NGTRYLLGEE DATA SEQUENCE PIEVRAYTYS DPNDERFVEV EDRIIWQMRF RSGALSHGAS SYSTTTTSRF DATA SEQUENCE SVQGDKAVLL MDPATGYYQN LISVQTPGXX XXXXXXXXXX XXNNQFSAQL DATA SEQUENCE DHLAEAVINN KPVRSPGEEG MQDVRLIQAI YEAARTGRPV NTDWGYVRQG DATA SEQUENCE GY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.399 176.300 0.166 0.000 0.893 30 R CA 0.000 56.199 56.100 0.166 0.000 0.921 30 R CB 0.000 30.382 30.300 0.136 0.000 0.687 31 R N -0.260 120.350 120.500 0.183 0.000 2.307 31 R HA 0.399 4.739 4.340 0.000 0.000 0.199 31 R C 0.412 176.790 176.300 0.130 0.000 1.000 31 R CA 1.232 57.410 56.100 0.130 0.000 1.023 31 R CB -0.422 29.946 30.300 0.113 0.000 0.908 31 R HN 0.745 nan 8.270 nan 0.000 0.473 32 F N 0.908 120.887 119.950 0.047 0.000 2.371 32 F HA 0.573 5.100 4.527 0.000 0.000 0.363 32 F C 0.909 176.695 175.800 -0.024 0.000 1.122 32 F CA -1.276 56.709 58.000 -0.024 0.000 1.129 32 F CB 1.368 40.342 39.000 -0.044 0.000 1.173 32 F HN 0.165 nan 8.300 nan 0.000 0.489 33 G N 5.199 113.821 108.800 -0.296 0.000 2.338 33 G HA2 0.309 4.269 3.960 0.000 0.000 0.298 33 G HA3 0.309 4.269 3.960 0.000 0.000 0.298 33 G C -1.854 172.938 174.900 -0.180 0.000 1.140 33 G CA -0.198 44.812 45.100 -0.151 0.000 0.860 33 G HN 0.558 nan 8.290 nan 0.000 0.470 34 Y N 0.639 120.976 120.300 0.061 0.000 2.409 34 Y HA 0.551 5.101 4.550 0.000 0.000 0.339 34 Y C 0.453 176.369 175.900 0.027 0.000 1.033 34 Y CA -0.589 57.598 58.100 0.145 0.000 1.094 34 Y CB 2.525 41.207 38.460 0.369 0.000 1.210 34 Y HN 0.695 nan 8.280 nan 0.000 0.456 35 A N 4.651 127.622 122.820 0.252 0.000 2.316 35 A HA 0.579 4.899 4.320 0.000 0.000 0.324 35 A C -1.160 176.530 177.584 0.176 0.000 1.375 35 A CA -0.563 51.539 52.037 0.108 0.000 0.882 35 A CB -0.437 18.571 19.000 0.013 0.000 1.152 35 A HN 0.582 nan 8.150 nan 0.000 0.512 36 I N 2.861 123.487 120.570 0.093 0.000 2.363 36 I HA 0.139 4.309 4.170 0.000 0.000 0.292 36 I C 0.008 176.134 176.117 0.015 0.000 1.075 36 I CA 0.227 61.553 61.300 0.043 0.000 1.333 36 I CB 1.289 39.242 38.000 -0.079 0.000 1.415 36 I HN 0.327 nan 8.210 nan 0.000 0.502 37 V N 6.351 126.282 119.914 0.028 0.000 2.318 37 V HA 0.736 4.856 4.120 0.000 0.000 0.271 37 V C 0.566 176.614 176.094 -0.077 0.000 1.030 37 V CA -0.420 61.865 62.300 -0.026 0.000 0.844 37 V CB 0.471 32.235 31.823 -0.098 0.000 1.015 37 V HN 0.992 nan 8.190 nan 0.000 0.460 38 G N 5.024 113.798 108.800 -0.044 0.000 2.607 38 G HA2 -0.122 3.838 3.960 0.000 0.000 0.613 38 G HA3 -0.122 3.838 3.960 0.000 0.000 0.613 38 G C -0.633 174.234 174.900 -0.055 0.000 1.099 38 G CA -0.951 44.121 45.100 -0.046 0.000 1.280 38 G HN 0.632 nan 8.290 nan 0.000 0.573 39 L N 2.419 123.619 121.223 -0.038 0.000 2.480 39 L HA 0.455 4.795 4.340 0.000 0.000 0.243 39 L C 1.478 178.337 176.870 -0.018 0.000 1.315 39 L CA 0.325 55.133 54.840 -0.054 0.000 1.231 39 L CB -0.301 41.728 42.059 -0.049 0.000 1.444 39 L HN 0.579 nan 8.230 nan 0.000 0.409 40 G N 0.045 108.842 108.800 -0.005 0.000 2.736 40 G HA2 0.172 4.132 3.960 0.000 0.000 0.229 40 G HA3 0.172 4.132 3.960 0.000 0.000 0.229 40 G C 0.659 175.590 174.900 0.052 0.000 1.380 40 G CA -0.412 44.716 45.100 0.048 0.000 1.040 40 G HN 0.322 nan 8.290 nan 0.000 0.568 41 K N -1.625 118.841 120.400 0.110 0.000 2.026 41 K HA -0.148 4.172 4.320 0.000 0.000 0.208 41 K C 2.115 178.782 176.600 0.112 0.000 1.048 41 K CA 1.384 57.739 56.287 0.114 0.000 0.929 41 K CB -0.370 32.225 32.500 0.158 0.000 0.713 41 K HN 0.417 nan 8.250 nan 0.000 0.439 42 Y N 0.774 121.079 120.300 0.007 0.000 2.242 42 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 42 Y C 1.893 177.689 175.900 -0.173 0.000 1.137 42 Y CA 1.005 59.067 58.100 -0.064 0.000 1.181 42 Y CB -0.465 38.010 38.460 0.025 0.000 0.989 42 Y HN 0.155 nan 8.280 nan 0.000 0.527 43 A N 0.124 122.817 122.820 -0.211 0.000 1.855 43 A HA -0.112 4.208 4.320 0.000 0.000 0.215 43 A C 2.314 179.700 177.584 -0.330 0.000 1.191 43 A CA 1.750 53.570 52.037 -0.362 0.000 0.613 43 A CB -1.066 17.788 19.000 -0.243 0.000 0.829 43 A HN 0.471 nan 8.150 nan 0.000 0.442 44 L N -0.663 120.447 121.223 -0.188 0.000 2.056 44 L HA -0.169 4.171 4.340 0.000 0.000 0.207 44 L C 2.262 179.061 176.870 -0.118 0.000 1.078 44 L CA 1.660 56.426 54.840 -0.123 0.000 0.749 44 L CB -0.668 41.371 42.059 -0.034 0.000 0.901 44 L HN 0.505 nan 8.230 nan 0.000 0.433 45 N N -1.419 117.194 118.700 -0.146 0.000 2.290 45 N HA -0.107 4.633 4.740 0.000 0.000 0.179 45 N C 1.681 176.988 175.510 -0.339 0.000 1.016 45 N CA 0.582 53.541 53.050 -0.152 0.000 0.871 45 N CB 0.279 38.730 38.487 -0.060 0.000 0.987 45 N HN 0.339 nan 8.380 nan 0.000 0.431 46 Q N 0.081 119.522 119.800 -0.598 0.000 2.581 46 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 46 Q C 2.062 177.429 176.000 -1.055 0.000 0.904 46 Q CA 0.227 55.403 55.803 -1.044 0.000 0.923 46 Q CB -0.022 27.871 28.738 -1.408 0.000 1.117 46 Q HN 0.209 nan 8.270 nan 0.000 0.618 47 I N 1.693 121.681 120.570 -0.970 0.000 2.163 47 I HA -0.182 3.988 4.170 0.000 0.000 0.240 47 I C 2.595 178.440 176.117 -0.453 0.000 1.081 47 I CA 1.141 61.989 61.300 -0.753 0.000 1.353 47 I CB -1.311 36.178 38.000 -0.851 0.000 1.054 47 I HN 0.092 nan 8.210 nan 0.000 0.407 48 L N 0.528 121.530 121.223 -0.368 0.000 1.989 48 L HA -0.178 4.162 4.340 0.000 0.000 0.211 48 L C -0.116 176.746 176.870 -0.013 0.000 1.071 48 L CA 1.855 56.525 54.840 -0.283 0.000 0.749 48 L CB -2.058 39.488 42.059 -0.855 0.000 0.890 48 L HN 0.171 nan 8.230 nan 0.000 0.431 49 P HA -0.121 nan 4.420 nan 0.000 0.220 49 P C 1.519 178.823 177.300 0.006 0.000 1.148 49 P CA 1.548 64.708 63.100 0.101 0.000 0.803 49 P CB -0.190 31.507 31.700 -0.005 0.000 0.782 50 G N -1.182 107.516 108.800 -0.171 0.000 2.450 50 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 50 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 50 G C 1.164 175.999 174.900 -0.108 0.000 1.130 50 G CA 0.302 45.297 45.100 -0.173 0.000 0.760 50 G HN 0.168 nan 8.290 nan 0.000 0.557 51 F N 1.828 121.750 119.950 -0.047 0.000 2.202 51 F HA -0.019 4.508 4.527 0.000 0.000 0.301 51 F C 2.967 178.792 175.800 0.040 0.000 1.082 51 F CA 0.748 58.748 58.000 0.000 0.000 1.313 51 F CB -0.299 38.697 39.000 -0.006 0.000 1.024 51 F HN 0.242 nan 8.300 nan 0.000 0.495 52 A N 0.025 122.973 122.820 0.213 0.000 1.997 52 A HA -0.189 4.131 4.320 0.000 0.000 0.221 52 A C 2.485 180.130 177.584 0.103 0.000 1.172 52 A CA 1.978 54.101 52.037 0.144 0.000 0.645 52 A CB -1.466 17.598 19.000 0.106 0.000 0.813 52 A HN 0.414 nan 8.150 nan 0.000 0.454 53 G N -2.033 106.818 108.800 0.085 0.000 2.939 53 G HA2 0.219 4.179 3.960 0.000 0.000 0.210 53 G HA3 0.219 4.179 3.960 0.000 0.000 0.210 53 G C 0.582 175.513 174.900 0.053 0.000 1.160 53 G CA 0.426 45.565 45.100 0.064 0.000 0.770 53 G HN 0.480 nan 8.290 nan 0.000 0.543 54 C N -0.703 118.640 119.300 0.072 0.000 2.745 54 C HA 0.536 4.996 4.460 0.000 0.000 0.387 54 C C 1.405 176.409 174.990 0.023 0.000 1.312 54 C CA 1.079 60.139 59.018 0.070 0.000 2.204 54 C CB 0.948 28.786 27.740 0.162 0.000 2.686 54 C HN 0.613 nan 8.230 nan 0.000 0.705 55 Q N -0.416 119.339 119.800 -0.075 0.000 2.055 55 Q HA 0.231 4.571 4.340 0.000 0.000 0.226 55 Q C 0.607 176.259 176.000 -0.580 0.000 0.805 55 Q CA 0.135 55.769 55.803 -0.282 0.000 1.072 55 Q CB -0.149 28.374 28.738 -0.359 0.000 1.219 55 Q HN 0.981 nan 8.270 nan 0.000 0.451 56 H N -2.370 116.775 119.070 0.125 0.000 2.721 56 H HA 0.185 4.741 4.556 0.000 0.000 0.184 56 H C 0.084 175.553 175.328 0.236 0.000 0.894 56 H CA 0.645 56.775 56.048 0.137 0.000 0.856 56 H CB 0.385 30.190 29.762 0.072 0.000 0.988 56 H HN 0.345 nan 8.280 nan 0.000 0.520 57 S N 2.452 118.405 115.700 0.420 0.000 2.617 57 S HA 0.581 5.051 4.470 0.000 0.000 0.269 57 S C 0.479 175.400 174.600 0.535 0.000 1.292 57 S CA -0.605 57.962 58.200 0.611 0.000 1.010 57 S CB 1.517 65.196 63.200 0.798 0.000 0.944 57 S HN 0.428 nan 8.310 nan 0.000 0.536 58 R N -0.200 120.591 120.500 0.485 0.000 2.663 58 R HA 0.485 4.825 4.340 0.000 0.000 0.267 58 R C -1.791 174.363 176.300 -0.243 0.000 1.038 58 R CA -0.821 55.334 56.100 0.091 0.000 0.886 58 R CB 0.493 30.843 30.300 0.083 0.000 1.249 58 R HN 0.495 nan 8.270 nan 0.000 0.463 59 I N 2.532 122.736 120.570 -0.610 0.000 2.329 59 I HA 0.067 4.237 4.170 0.000 0.000 0.295 59 I C 0.727 176.712 176.117 -0.220 0.000 1.109 59 I CA -0.009 60.930 61.300 -0.602 0.000 1.297 59 I CB 1.146 38.766 38.000 -0.633 0.000 1.433 59 I HN 0.829 nan 8.210 nan 0.000 0.509 60 E N 5.328 125.461 120.200 -0.111 0.000 2.127 60 E HA 0.235 4.585 4.350 0.000 0.000 0.191 60 E C 0.248 176.828 176.600 -0.034 0.000 0.964 60 E CA 0.510 56.877 56.400 -0.055 0.000 0.832 60 E CB 0.508 30.182 29.700 -0.044 0.000 0.790 60 E HN 0.714 nan 8.360 nan 0.000 0.465 61 A N -0.257 122.538 122.820 -0.041 0.000 2.556 61 A HA 0.678 4.998 4.320 0.000 0.000 0.294 61 A C -1.448 176.118 177.584 -0.030 0.000 1.091 61 A CA -0.768 51.259 52.037 -0.017 0.000 0.704 61 A CB 1.042 19.997 19.000 -0.075 0.000 1.300 61 A HN 0.122 nan 8.150 nan 0.000 0.406 62 L N 0.328 121.559 121.223 0.013 0.000 2.323 62 L HA 0.842 5.183 4.340 0.000 0.000 0.265 62 L C -1.059 175.838 176.870 0.046 0.000 1.012 62 L CA -1.149 53.693 54.840 0.003 0.000 0.820 62 L CB 2.133 44.191 42.059 -0.002 0.000 1.334 62 L HN 0.466 nan 8.230 nan 0.000 0.427 63 V N 0.420 120.347 119.914 0.022 0.000 2.777 63 V HA 0.626 4.746 4.120 0.000 0.000 0.306 63 V C -1.476 174.579 176.094 -0.066 0.000 1.112 63 V CA -0.465 61.855 62.300 0.033 0.000 0.917 63 V CB 2.188 34.073 31.823 0.104 0.000 1.018 63 V HN 0.857 nan 8.190 nan 0.000 0.426 64 D N 1.997 122.262 120.400 -0.225 0.000 2.751 64 D HA 0.406 5.046 4.640 0.000 0.000 0.236 64 D C 0.501 176.491 176.300 -0.517 0.000 1.196 64 D CA 0.110 53.918 54.000 -0.320 0.000 0.741 64 D CB 1.576 42.313 40.800 -0.105 0.000 1.474 64 D HN 0.747 nan 8.370 nan 0.000 0.452 65 G N 1.973 110.457 108.800 -0.526 0.000 3.340 65 G HA2 0.143 4.103 3.960 0.000 0.000 0.240 65 G HA3 0.143 4.103 3.960 0.000 0.000 0.240 65 G C 0.043 174.883 174.900 -0.100 0.000 1.327 65 G CA -0.068 44.854 45.100 -0.298 0.000 1.170 65 G HN 0.361 nan 8.290 nan 0.000 0.520 66 N N -0.537 118.099 118.700 -0.106 0.000 2.812 66 N HA 0.239 4.979 4.740 0.000 0.000 0.262 66 N C 0.752 176.236 175.510 -0.044 0.000 1.241 66 N CA 0.095 53.117 53.050 -0.047 0.000 0.854 66 N CB 1.171 39.648 38.487 -0.016 0.000 1.506 66 N HN -0.056 nan 8.380 nan 0.000 0.576 67 A N 2.554 125.352 122.820 -0.037 0.000 1.968 67 A HA -0.109 4.211 4.320 0.000 0.000 0.217 67 A C 1.759 179.335 177.584 -0.013 0.000 1.169 67 A CA 1.594 53.615 52.037 -0.026 0.000 0.638 67 A CB -0.336 18.649 19.000 -0.025 0.000 0.812 67 A HN 0.825 nan 8.150 nan 0.000 0.446 68 E N 0.465 120.659 120.200 -0.010 0.000 2.021 68 E HA -0.323 4.027 4.350 0.000 0.000 0.200 68 E C 2.067 178.668 176.600 0.001 0.000 1.015 68 E CA 1.927 58.325 56.400 -0.003 0.000 0.824 68 E CB -0.269 29.431 29.700 -0.001 0.000 0.762 68 E HN 0.620 nan 8.360 nan 0.000 0.454 69 K N 0.165 120.566 120.400 0.002 0.000 2.002 69 K HA -0.167 4.153 4.320 0.000 0.000 0.209 69 K C 2.175 178.780 176.600 0.009 0.000 1.048 69 K CA 1.415 57.707 56.287 0.008 0.000 0.930 69 K CB -0.359 32.145 32.500 0.007 0.000 0.714 69 K HN 0.209 nan 8.250 nan 0.000 0.438 70 A N 1.024 123.843 122.820 -0.002 0.000 1.917 70 A HA -0.252 4.068 4.320 0.000 0.000 0.219 70 A C 2.342 179.934 177.584 0.014 0.000 1.182 70 A CA 2.905 54.943 52.037 0.001 0.000 0.633 70 A CB -1.101 17.894 19.000 -0.007 0.000 0.819 70 A HN 0.551 nan 8.150 nan 0.000 0.448 71 K N 0.206 120.612 120.400 0.009 0.000 1.973 71 K HA -0.065 4.255 4.320 0.000 0.000 0.212 71 K C 1.875 178.487 176.600 0.020 0.000 1.047 71 K CA 1.631 57.925 56.287 0.012 0.000 0.937 71 K CB -1.348 31.155 32.500 0.004 0.000 0.721 71 K HN 0.560 nan 8.250 nan 0.000 0.440 72 I N 1.064 121.645 120.570 0.019 0.000 2.185 72 I HA -0.299 3.871 4.170 0.000 0.000 0.246 72 I C 2.462 178.607 176.117 0.047 0.000 1.088 72 I CA 1.563 62.877 61.300 0.023 0.000 1.347 72 I CB -0.641 37.371 38.000 0.020 0.000 1.041 72 I HN 0.166 nan 8.210 nan 0.000 0.415 73 V N 1.143 121.095 119.914 0.064 0.000 2.270 73 V HA -0.281 3.839 4.120 0.000 0.000 0.245 73 V C 2.833 179.019 176.094 0.153 0.000 1.043 73 V CA 2.020 64.395 62.300 0.125 0.000 1.014 73 V CB -1.088 30.775 31.823 0.066 0.000 0.645 73 V HN 0.510 nan 8.190 nan 0.000 0.447 74 A N 0.113 122.980 122.820 0.079 0.000 1.892 74 A HA -0.232 4.088 4.320 0.000 0.000 0.218 74 A C 2.425 180.050 177.584 0.068 0.000 1.188 74 A CA 2.623 54.700 52.037 0.066 0.000 0.631 74 A CB -0.959 18.063 19.000 0.037 0.000 0.822 74 A HN 0.607 nan 8.150 nan 0.000 0.447 75 A N -0.560 122.286 122.820 0.044 0.000 1.841 75 A HA -0.232 4.088 4.320 0.000 0.000 0.216 75 A C 1.997 179.584 177.584 0.006 0.000 1.199 75 A CA 2.032 54.080 52.037 0.018 0.000 0.621 75 A CB -0.890 18.113 19.000 0.005 0.000 0.835 75 A HN 0.663 nan 8.150 nan 0.000 0.445 76 E N -1.458 118.743 120.200 0.002 0.000 2.136 76 E HA -0.271 4.079 4.350 0.000 0.000 0.208 76 E C 1.236 177.696 176.600 -0.234 0.000 1.035 76 E CA 2.127 58.464 56.400 -0.105 0.000 0.838 76 E CB -0.276 29.386 29.700 -0.063 0.000 0.748 76 E HN 0.756 nan 8.360 nan 0.000 0.459 77 Y N -0.974 119.305 120.300 -0.035 0.000 2.493 77 Y HA 0.303 4.853 4.550 0.000 0.000 0.275 77 Y C 0.913 176.786 175.900 -0.046 0.000 1.183 77 Y CA 0.330 58.404 58.100 -0.044 0.000 1.258 77 Y CB 1.107 39.528 38.460 -0.065 0.000 1.108 77 Y HN 0.200 nan 8.280 nan 0.000 0.521 78 G N 1.046 109.879 108.800 0.056 0.000 2.324 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 78 G C -0.722 174.195 174.900 0.028 0.000 1.079 78 G CA 0.159 45.275 45.100 0.028 0.000 1.026 78 G HN 0.137 nan 8.290 nan 0.000 0.506 79 V N 1.654 121.587 119.914 0.033 0.000 2.487 79 V HA 0.425 4.545 4.120 0.000 0.000 0.298 79 V C 0.244 176.349 176.094 0.019 0.000 1.028 79 V CA -0.827 61.484 62.300 0.018 0.000 0.860 79 V CB 1.942 33.772 31.823 0.011 0.000 0.991 79 V HN 0.610 nan 8.190 nan 0.000 0.427 80 D N 6.659 127.068 120.400 0.015 0.000 2.472 80 D HA 0.006 4.646 4.640 0.000 0.000 0.248 80 D C -1.537 174.773 176.300 0.017 0.000 1.174 80 D CA -1.322 52.685 54.000 0.012 0.000 0.883 80 D CB 1.280 42.085 40.800 0.008 0.000 1.149 80 D HN 0.345 nan 8.370 nan 0.000 0.488 81 P HA -0.202 nan 4.420 nan 0.000 0.231 81 P C 1.161 178.459 177.300 -0.003 0.000 1.154 81 P CA 1.097 64.202 63.100 0.008 0.000 0.762 81 P CB -0.197 31.503 31.700 -0.000 0.000 0.790 82 R N 1.051 121.548 120.500 -0.005 0.000 2.276 82 R HA 0.012 4.352 4.340 0.000 0.000 0.203 82 R C 1.808 178.091 176.300 -0.028 0.000 1.017 82 R CA 0.975 57.057 56.100 -0.029 0.000 1.010 82 R CB -1.074 29.212 30.300 -0.023 0.000 0.900 82 R HN 0.355 nan 8.270 nan 0.000 0.469 83 K N 0.193 120.626 120.400 0.054 0.000 2.593 83 K HA 0.367 4.687 4.320 0.000 0.000 0.208 83 K C -0.695 176.117 176.600 0.353 0.000 1.051 83 K CA -0.179 56.244 56.287 0.226 0.000 1.111 83 K CB 0.494 33.126 32.500 0.220 0.000 0.849 83 K HN 0.287 nan 8.250 nan 0.000 0.479 84 I N 2.115 122.780 120.570 0.158 0.000 2.287 84 I HA 0.182 4.352 4.170 0.000 0.000 0.290 84 I C -0.093 176.137 176.117 0.188 0.000 1.069 84 I CA -0.500 60.908 61.300 0.179 0.000 1.237 84 I CB 0.071 38.103 38.000 0.053 0.000 1.418 84 I HN 0.083 nan 8.210 nan 0.000 0.481 85 Y N 4.545 124.847 120.300 0.003 0.000 2.612 85 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 85 Y C 0.139 176.020 175.900 -0.032 0.000 1.227 85 Y CA -0.972 57.141 58.100 0.020 0.000 1.356 85 Y CB 0.984 39.501 38.460 0.094 0.000 1.534 85 Y HN 0.557 nan 8.280 nan 0.000 0.576 86 D N -2.994 117.510 120.400 0.173 0.000 2.752 86 D HA 0.162 4.802 4.640 0.000 0.000 0.313 86 D C -0.847 175.489 176.300 0.060 0.000 1.225 86 D CA -0.693 53.246 54.000 -0.101 0.000 0.976 86 D CB 0.081 40.804 40.800 -0.129 0.000 1.443 86 D HN 0.336 nan 8.370 nan 0.000 0.515 87 Y N -0.367 120.060 120.300 0.210 0.000 2.632 87 Y HA 0.156 4.706 4.550 0.000 0.000 0.301 87 Y C 1.906 177.952 175.900 0.243 0.000 1.172 87 Y CA 0.302 58.579 58.100 0.294 0.000 1.328 87 Y CB -0.524 38.097 38.460 0.269 0.000 1.016 87 Y HN 0.238 nan 8.280 nan 0.000 0.529 88 S N -0.070 115.793 115.700 0.272 0.000 2.438 88 S HA -0.072 4.398 4.470 0.000 0.000 0.220 88 S C 1.405 176.117 174.600 0.187 0.000 1.045 88 S CA 0.628 58.941 58.200 0.188 0.000 0.940 88 S CB -0.419 62.851 63.200 0.116 0.000 0.863 88 S HN 0.724 nan 8.310 nan 0.000 0.539 89 N N 0.854 119.663 118.700 0.181 0.000 2.362 89 N HA 0.085 4.825 4.740 0.000 0.000 0.211 89 N C 1.071 176.761 175.510 0.301 0.000 1.170 89 N CA -0.143 53.006 53.050 0.164 0.000 0.828 89 N CB -0.173 38.354 38.487 0.068 0.000 1.034 89 N HN 0.219 nan 8.380 nan 0.000 0.475 90 F N 2.556 122.633 119.950 0.212 0.000 2.069 90 F HA -0.161 4.366 4.527 0.000 0.000 0.298 90 F C 1.041 176.939 175.800 0.162 0.000 1.113 90 F CA 1.567 59.705 58.000 0.231 0.000 1.214 90 F CB -0.407 38.745 39.000 0.254 0.000 0.978 90 F HN 0.010 nan 8.300 nan 0.000 0.474 91 D N 0.474 120.814 120.400 -0.100 0.000 2.315 91 D HA -0.163 4.477 4.640 0.000 0.000 0.211 91 D C 2.247 178.460 176.300 -0.145 0.000 0.977 91 D CA 1.747 55.616 54.000 -0.220 0.000 0.894 91 D CB -0.426 40.343 40.800 -0.052 0.000 0.910 91 D HN 0.487 nan 8.370 nan 0.000 0.490 92 K N 1.313 121.715 120.400 0.004 0.000 2.211 92 K HA -0.110 4.210 4.320 0.000 0.000 0.204 92 K C 1.942 178.620 176.600 0.130 0.000 1.047 92 K CA 1.339 57.679 56.287 0.088 0.000 0.935 92 K CB -1.413 31.165 32.500 0.129 0.000 0.728 92 K HN 0.623 nan 8.250 nan 0.000 0.452 93 I N -2.369 118.208 120.570 0.013 0.000 2.399 93 I HA -0.128 4.042 4.170 0.000 0.000 0.254 93 I C 2.488 178.536 176.117 -0.114 0.000 1.146 93 I CA 1.428 62.647 61.300 -0.134 0.000 1.412 93 I CB -0.698 37.010 38.000 -0.487 0.000 1.076 93 I HN 0.195 nan 8.210 nan 0.000 0.432 94 A N 1.582 124.326 122.820 -0.127 0.000 2.032 94 A HA -0.187 4.133 4.320 0.000 0.000 0.221 94 A C 2.424 179.976 177.584 -0.053 0.000 1.165 94 A CA 2.452 54.433 52.037 -0.095 0.000 0.645 94 A CB -0.894 18.055 19.000 -0.084 0.000 0.807 94 A HN 0.623 nan 8.150 nan 0.000 0.453 95 K N -0.378 120.007 120.400 -0.025 0.000 2.458 95 K HA 0.104 4.424 4.320 0.000 0.000 0.194 95 K C 0.207 176.804 176.600 -0.005 0.000 1.024 95 K CA 0.709 56.989 56.287 -0.013 0.000 1.108 95 K CB -0.218 32.279 32.500 -0.005 0.000 0.846 95 K HN 0.463 nan 8.250 nan 0.000 0.518 96 D N 0.564 120.960 120.400 -0.007 0.000 2.462 96 D HA 0.173 4.813 4.640 0.000 0.000 0.249 96 D C -2.100 174.173 176.300 -0.044 0.000 1.117 96 D CA -2.150 51.847 54.000 -0.006 0.000 0.900 96 D CB 1.948 42.769 40.800 0.035 0.000 1.039 96 D HN 0.018 nan 8.370 nan 0.000 0.516 97 P HA -0.076 nan 4.420 nan 0.000 0.234 97 P C 1.000 178.251 177.300 -0.082 0.000 1.167 97 P CA 0.557 63.619 63.100 -0.062 0.000 0.763 97 P CB 0.209 31.882 31.700 -0.046 0.000 0.835 98 K N 0.408 120.765 120.400 -0.070 0.000 2.296 98 K HA 0.039 4.359 4.320 0.000 0.000 0.200 98 K C 1.318 177.841 176.600 -0.128 0.000 1.048 98 K CA 0.545 56.783 56.287 -0.081 0.000 0.966 98 K CB -0.840 31.633 32.500 -0.046 0.000 0.754 98 K HN 0.211 nan 8.250 nan 0.000 0.466 99 I N 2.337 122.830 120.570 -0.129 0.000 2.260 99 I HA 0.010 4.180 4.170 0.000 0.000 0.297 99 I C 0.057 176.031 176.117 -0.238 0.000 1.143 99 I CA -0.320 60.880 61.300 -0.167 0.000 1.271 99 I CB 0.949 38.866 38.000 -0.139 0.000 1.461 99 I HN 0.320 nan 8.210 nan 0.000 0.530 100 D N 5.013 125.162 120.400 -0.417 0.000 2.117 100 D HA 0.016 4.656 4.640 0.000 0.000 0.198 100 D C 0.738 176.802 176.300 -0.394 0.000 0.982 100 D CA 0.933 54.569 54.000 -0.607 0.000 0.828 100 D CB 0.565 40.456 40.800 -1.515 0.000 0.967 100 D HN 0.581 nan 8.370 nan 0.000 0.464 101 A N -0.168 122.443 122.820 -0.350 0.000 2.594 101 A HA 0.534 4.854 4.320 0.000 0.000 0.291 101 A C -1.316 176.316 177.584 0.081 0.000 1.105 101 A CA -0.555 51.452 52.037 -0.049 0.000 0.694 101 A CB 2.102 21.170 19.000 0.113 0.000 1.291 101 A HN -0.049 nan 8.150 nan 0.000 0.410 102 V N 0.214 120.224 119.914 0.161 0.000 2.769 102 V HA 0.774 4.894 4.120 0.000 0.000 0.312 102 V C -1.809 174.481 176.094 0.326 0.000 1.058 102 V CA -0.561 61.881 62.300 0.237 0.000 0.952 102 V CB 1.861 33.808 31.823 0.206 0.000 1.019 102 V HN 1.041 nan 8.190 nan 0.000 0.445 103 Y N 6.126 126.539 120.300 0.189 0.000 2.426 103 Y HA 0.620 5.170 4.550 0.000 0.000 0.325 103 Y C -0.401 175.496 175.900 -0.006 0.000 0.989 103 Y CA -1.648 56.517 58.100 0.108 0.000 1.284 103 Y CB 1.034 39.547 38.460 0.087 0.000 1.104 103 Y HN 0.601 nan 8.280 nan 0.000 0.481 104 I N 6.946 127.643 120.570 0.212 0.000 2.496 104 I HA 0.179 4.349 4.170 0.000 0.000 0.285 104 I C 0.272 176.423 176.117 0.057 0.000 1.080 104 I CA 0.559 61.863 61.300 0.006 0.000 1.404 104 I CB 0.431 38.322 38.000 -0.182 0.000 1.403 104 I HN 0.529 nan 8.210 nan 0.000 0.539 105 I N 7.470 128.017 120.570 -0.039 0.000 2.864 105 I HA 0.242 4.412 4.170 0.000 0.000 0.328 105 I C -0.630 175.444 176.117 -0.072 0.000 1.436 105 I CA 0.068 61.372 61.300 0.006 0.000 0.821 105 I CB -0.061 37.930 38.000 -0.014 0.000 2.121 105 I HN 0.360 nan 8.210 nan 0.000 0.582 106 L N 0.836 121.969 121.223 -0.149 0.000 2.271 106 L HA 0.685 5.025 4.340 0.000 0.000 0.265 106 L C -2.355 174.297 176.870 -0.363 0.000 1.013 106 L CA -2.151 52.515 54.840 -0.289 0.000 0.820 106 L CB 0.877 42.668 42.059 -0.447 0.000 1.352 106 L HN -0.111 nan 8.230 nan 0.000 0.443 107 P HA -0.007 nan 4.420 nan 0.000 0.267 107 P C -0.114 176.694 177.300 -0.820 0.000 1.195 107 P CA 0.064 62.278 63.100 -1.476 0.000 0.773 107 P CB 0.355 31.243 31.700 -1.352 0.000 0.837 108 N N 0.693 118.899 118.700 -0.824 0.000 2.137 108 N HA -0.167 4.573 4.740 0.000 0.000 0.190 108 N C 1.601 176.743 175.510 -0.614 0.000 1.017 108 N CA 1.992 54.480 53.050 -0.937 0.000 0.859 108 N CB -0.977 37.312 38.487 -0.330 0.000 1.002 108 N HN 0.486 nan 8.380 nan 0.000 0.428 109 S N 0.678 116.194 115.700 -0.307 0.000 2.399 109 S HA -0.008 4.462 4.470 0.000 0.000 0.231 109 S C 1.709 176.253 174.600 -0.094 0.000 1.022 109 S CA 0.577 58.687 58.200 -0.150 0.000 0.983 109 S CB -0.263 62.886 63.200 -0.086 0.000 0.803 109 S HN 0.110 nan 8.310 nan 0.000 0.480 110 L N 1.601 122.750 121.223 -0.122 0.000 2.610 110 L HA 0.150 4.490 4.340 0.000 0.000 0.232 110 L C 2.158 179.114 176.870 0.144 0.000 1.149 110 L CA 0.939 55.776 54.840 -0.005 0.000 0.872 110 L CB -2.027 39.914 42.059 -0.197 0.000 0.992 110 L HN 0.512 nan 8.230 nan 0.000 0.447 111 H N 0.310 119.345 119.070 -0.059 0.000 2.267 111 H HA -0.164 4.392 4.556 0.000 0.000 0.297 111 H C 2.180 177.536 175.328 0.047 0.000 1.080 111 H CA 1.239 57.275 56.048 -0.021 0.000 1.278 111 H CB 0.395 30.140 29.762 -0.028 0.000 1.365 111 H HN 0.382 nan 8.280 nan 0.000 0.489 112 A N 1.048 123.982 122.820 0.189 0.000 1.902 112 A HA -0.226 4.094 4.320 0.000 0.000 0.217 112 A C 2.211 179.867 177.584 0.121 0.000 1.181 112 A CA 1.735 53.854 52.037 0.137 0.000 0.623 112 A CB -0.560 18.498 19.000 0.097 0.000 0.818 112 A HN 0.529 nan 8.150 nan 0.000 0.443 113 E N -0.967 119.302 120.200 0.115 0.000 2.021 113 E HA -0.232 4.118 4.350 0.000 0.000 0.200 113 E C 1.570 178.145 176.600 -0.042 0.000 1.015 113 E CA 1.814 58.231 56.400 0.028 0.000 0.824 113 E CB -0.269 29.443 29.700 0.019 0.000 0.762 113 E HN 0.609 nan 8.360 nan 0.000 0.454 114 F N 0.164 120.067 119.950 -0.077 0.000 2.502 114 F HA 0.069 4.596 4.527 0.000 0.000 0.298 114 F C 2.137 177.912 175.800 -0.041 0.000 1.111 114 F CA 0.688 58.612 58.000 -0.127 0.000 1.445 114 F CB -0.387 38.389 39.000 -0.374 0.000 1.081 114 F HN 0.114 nan 8.300 nan 0.000 0.558 115 A N 0.502 123.391 122.820 0.116 0.000 1.873 115 A HA -0.088 4.232 4.320 0.000 0.000 0.215 115 A C 2.255 179.842 177.584 0.004 0.000 1.186 115 A CA 1.380 53.414 52.037 -0.006 0.000 0.616 115 A CB -0.851 18.197 19.000 0.081 0.000 0.823 115 A HN 0.325 nan 8.150 nan 0.000 0.442 116 I N -0.971 119.698 120.570 0.164 0.000 2.163 116 I HA -0.239 3.931 4.170 0.000 0.000 0.240 116 I C 2.744 178.963 176.117 0.171 0.000 1.081 116 I CA 1.335 62.783 61.300 0.248 0.000 1.353 116 I CB -0.430 37.664 38.000 0.155 0.000 1.054 116 I HN 0.260 nan 8.210 nan 0.000 0.407 117 R N 0.874 121.436 120.500 0.104 0.000 2.117 117 R HA -0.178 4.162 4.340 0.000 0.000 0.243 117 R C 2.430 178.814 176.300 0.140 0.000 1.143 117 R CA 1.539 57.707 56.100 0.113 0.000 0.968 117 R CB -0.500 29.869 30.300 0.115 0.000 0.863 117 R HN 0.407 nan 8.270 nan 0.000 0.444 118 A N 0.522 123.448 122.820 0.177 0.000 1.902 118 A HA -0.145 4.175 4.320 0.000 0.000 0.217 118 A C 1.808 179.342 177.584 -0.083 0.000 1.181 118 A CA 1.192 53.255 52.037 0.043 0.000 0.623 118 A CB -0.506 18.488 19.000 -0.011 0.000 0.818 118 A HN 0.190 nan 8.150 nan 0.000 0.443 119 F N 0.286 120.266 119.950 0.050 0.000 2.186 119 F HA -0.036 4.491 4.527 0.000 0.000 0.299 119 F C 2.203 177.986 175.800 -0.028 0.000 1.090 119 F CA 1.376 59.374 58.000 -0.004 0.000 1.307 119 F CB -0.331 38.672 39.000 0.004 0.000 1.019 119 F HN 0.143 nan 8.300 nan 0.000 0.489 120 K N -0.134 120.363 120.400 0.163 0.000 2.211 120 K HA -0.067 4.253 4.320 0.000 0.000 0.204 120 K C 1.760 178.368 176.600 0.014 0.000 1.047 120 K CA 1.113 57.443 56.287 0.071 0.000 0.935 120 K CB -0.344 32.185 32.500 0.049 0.000 0.728 120 K HN 0.188 nan 8.250 nan 0.000 0.452 121 A N 0.760 123.566 122.820 -0.023 0.000 2.327 121 A HA 0.244 4.564 4.320 0.000 0.000 0.228 121 A C 0.875 178.421 177.584 -0.062 0.000 1.275 121 A CA 0.408 52.398 52.037 -0.078 0.000 0.875 121 A CB -0.435 18.459 19.000 -0.177 0.000 0.925 121 A HN 0.339 nan 8.150 nan 0.000 0.493 122 G N 0.304 109.094 108.800 -0.018 0.000 2.350 122 G HA2 -0.252 3.708 3.960 0.000 0.000 0.298 122 G HA3 -0.252 3.708 3.960 0.000 0.000 0.298 122 G C -0.179 174.678 174.900 -0.072 0.000 1.037 122 G CA 0.792 45.874 45.100 -0.029 0.000 1.074 122 G HN 0.632 nan 8.290 nan 0.000 0.511 123 K N -0.363 120.003 120.400 -0.057 0.000 2.468 123 K HA 0.408 4.728 4.320 0.000 0.000 0.252 123 K C -0.195 176.366 176.600 -0.065 0.000 0.932 123 K CA -1.129 55.100 56.287 -0.097 0.000 0.794 123 K CB 1.586 34.027 32.500 -0.098 0.000 1.241 123 K HN 0.389 nan 8.250 nan 0.000 0.428 124 H N 0.071 119.190 119.070 0.081 0.000 2.871 124 H HA 0.107 4.663 4.556 0.000 0.000 0.355 124 H C -0.180 175.162 175.328 0.024 0.000 1.092 124 H CA 0.081 56.229 56.048 0.168 0.000 1.420 124 H CB 0.500 30.392 29.762 0.217 0.000 1.400 124 H HN 0.073 nan 8.280 nan 0.000 0.604 125 V N 3.581 123.553 119.914 0.096 0.000 2.555 125 V HA 0.217 4.337 4.120 0.000 0.000 0.302 125 V C -0.234 175.875 176.094 0.024 0.000 1.038 125 V CA -0.861 61.382 62.300 -0.096 0.000 0.887 125 V CB 1.593 33.090 31.823 -0.542 0.000 0.991 125 V HN 0.646 nan 8.190 nan 0.000 0.434 126 M N 5.675 125.247 119.600 -0.047 0.000 2.043 126 M HA 0.533 5.013 4.480 0.000 0.000 0.322 126 M C -1.058 175.034 176.300 -0.347 0.000 0.962 126 M CA 0.061 55.214 55.300 -0.244 0.000 0.927 126 M CB 0.865 33.200 32.600 -0.441 0.000 1.466 126 M HN 0.742 nan 8.290 nan 0.000 0.412 127 C N 4.854 123.998 119.300 -0.260 0.000 2.351 127 C HA 0.629 5.089 4.460 0.000 0.000 0.326 127 C C 0.206 175.044 174.990 -0.254 0.000 1.272 127 C CA -0.528 58.338 59.018 -0.253 0.000 1.650 127 C CB 0.808 28.442 27.740 -0.177 0.000 2.257 127 C HN 0.865 nan 8.230 nan 0.000 0.505 128 E N 2.531 122.598 120.200 -0.221 0.000 2.409 128 E HA 0.192 4.542 4.350 0.000 0.000 0.257 128 E C -0.145 176.412 176.600 -0.072 0.000 1.150 128 E CA 0.150 56.511 56.400 -0.065 0.000 0.942 128 E CB 0.762 30.527 29.700 0.108 0.000 0.979 128 E HN 0.745 nan 8.360 nan 0.000 0.447 129 K N 1.027 121.369 120.400 -0.096 0.000 2.185 129 K HA 0.436 4.756 4.320 0.000 0.000 0.271 129 K C -2.448 174.211 176.600 0.098 0.000 1.013 129 K CA -1.521 54.690 56.287 -0.125 0.000 0.943 129 K CB -0.271 32.001 32.500 -0.380 0.000 0.998 129 K HN 0.059 nan 8.250 nan 0.000 0.468 130 P HA 0.050 nan 4.420 nan 0.000 0.274 130 P C 0.416 177.789 177.300 0.121 0.000 1.231 130 P CA -0.644 62.478 63.100 0.037 0.000 0.790 130 P CB 0.668 32.388 31.700 0.034 0.000 0.951 131 M N 1.583 121.230 119.600 0.078 0.000 2.088 131 M HA -0.174 4.306 4.480 0.000 0.000 0.256 131 M C 0.321 176.746 176.300 0.208 0.000 1.071 131 M CA 2.364 57.742 55.300 0.130 0.000 1.097 131 M CB -0.208 32.446 32.600 0.090 0.000 1.315 131 M HN 0.486 nan 8.290 nan 0.000 0.406 132 A N -1.933 120.944 122.820 0.095 0.000 2.536 132 A HA 0.440 4.760 4.320 0.000 0.000 0.293 132 A C 0.300 177.880 177.584 -0.007 0.000 1.119 132 A CA -0.052 52.004 52.037 0.031 0.000 0.654 132 A CB 0.125 19.162 19.000 0.061 0.000 1.291 132 A HN 0.367 nan 8.150 nan 0.000 0.439 133 T N -1.916 112.624 114.554 -0.023 0.000 3.188 133 T HA 0.485 4.835 4.350 0.000 0.000 0.250 133 T C 0.436 175.144 174.700 0.014 0.000 1.077 133 T CA 0.692 62.791 62.100 -0.001 0.000 0.967 133 T CB -0.486 68.375 68.868 -0.011 0.000 1.006 133 T HN 1.677 nan 8.240 nan 0.000 0.552 134 S N -0.786 114.922 115.700 0.013 0.000 2.550 134 S HA 0.472 4.942 4.470 0.000 0.000 0.270 134 S C 0.669 175.270 174.600 0.003 0.000 1.145 134 S CA -0.600 57.605 58.200 0.009 0.000 0.852 134 S CB 1.522 64.725 63.200 0.005 0.000 1.119 134 S HN -0.053 nan 8.310 nan 0.000 0.465 135 V N 3.327 123.232 119.914 -0.015 0.000 2.488 135 V HA 0.046 4.166 4.120 0.000 0.000 0.246 135 V C 2.819 178.896 176.094 -0.028 0.000 1.046 135 V CA 2.108 64.386 62.300 -0.037 0.000 1.053 135 V CB -1.432 30.343 31.823 -0.080 0.000 0.679 135 V HN 0.923 nan 8.190 nan 0.000 0.458 136 A N 0.916 123.723 122.820 -0.022 0.000 1.851 136 A HA -0.307 4.013 4.320 0.000 0.000 0.216 136 A C 1.921 179.507 177.584 0.004 0.000 1.195 136 A CA 2.448 54.477 52.037 -0.014 0.000 0.622 136 A CB -0.940 18.054 19.000 -0.010 0.000 0.831 136 A HN 0.540 nan 8.150 nan 0.000 0.444 137 D N -0.819 119.589 120.400 0.014 0.000 2.182 137 D HA -0.142 4.498 4.640 0.000 0.000 0.201 137 D C 1.802 178.130 176.300 0.047 0.000 0.986 137 D CA 1.358 55.378 54.000 0.033 0.000 0.847 137 D CB -0.505 40.317 40.800 0.037 0.000 0.942 137 D HN 0.469 nan 8.370 nan 0.000 0.467 138 C N 0.075 119.397 119.300 0.037 0.000 2.429 138 C HA -0.095 4.365 4.460 0.000 0.000 0.277 138 C C 2.602 177.617 174.990 0.042 0.000 1.262 138 C CA 0.455 59.501 59.018 0.048 0.000 1.733 138 C CB -0.714 27.045 27.740 0.032 0.000 2.010 138 C HN 0.331 nan 8.230 nan 0.000 0.483 139 Q N 1.164 120.975 119.800 0.018 0.000 2.079 139 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 139 Q C 2.334 178.343 176.000 0.015 0.000 0.974 139 Q CA 1.557 57.366 55.803 0.009 0.000 0.840 139 Q CB -0.529 28.203 28.738 -0.011 0.000 0.898 139 Q HN 0.591 nan 8.270 nan 0.000 0.430 140 R N -0.675 119.839 120.500 0.022 0.000 2.083 140 R HA -0.149 4.191 4.340 0.000 0.000 0.237 140 R C 2.242 178.570 176.300 0.048 0.000 1.137 140 R CA 1.962 58.078 56.100 0.028 0.000 0.951 140 R CB -0.225 30.096 30.300 0.034 0.000 0.851 140 R HN 0.363 nan 8.270 nan 0.000 0.434 141 M N 0.056 119.706 119.600 0.084 0.000 2.108 141 M HA -0.200 4.280 4.480 0.000 0.000 0.261 141 M C 2.248 178.600 176.300 0.086 0.000 1.066 141 M CA 1.716 57.108 55.300 0.153 0.000 1.107 141 M CB -0.286 32.427 32.600 0.188 0.000 1.356 141 M HN 0.213 nan 8.290 nan 0.000 0.406 142 I N -0.047 120.547 120.570 0.040 0.000 2.226 142 I HA -0.300 3.870 4.170 0.000 0.000 0.245 142 I C 1.921 177.978 176.117 -0.100 0.000 1.100 142 I CA 1.022 62.310 61.300 -0.021 0.000 1.374 142 I CB -0.734 37.273 38.000 0.012 0.000 1.057 142 I HN 0.271 nan 8.210 nan 0.000 0.413 143 D N 1.527 121.889 120.400 -0.063 0.000 2.088 143 D HA -0.211 4.429 4.640 0.000 0.000 0.191 143 D C 2.304 178.518 176.300 -0.144 0.000 0.992 143 D CA 1.888 55.841 54.000 -0.078 0.000 0.831 143 D CB -0.459 40.318 40.800 -0.039 0.000 0.973 143 D HN 0.324 nan 8.370 nan 0.000 0.447 144 A N 1.293 124.041 122.820 -0.119 0.000 1.940 144 A HA -0.253 4.067 4.320 0.000 0.000 0.221 144 A C 2.337 179.613 177.584 -0.514 0.000 1.190 144 A CA 3.261 55.208 52.037 -0.150 0.000 0.647 144 A CB -0.968 18.074 19.000 0.071 0.000 0.821 144 A HN 0.304 nan 8.150 nan 0.000 0.457 145 A N -0.602 121.669 122.820 -0.916 0.000 1.858 145 A HA -0.189 4.131 4.320 0.000 0.000 0.216 145 A C 2.122 179.350 177.584 -0.594 0.000 1.190 145 A CA 1.924 53.111 52.037 -1.416 0.000 0.617 145 A CB -0.516 17.894 19.000 -0.982 0.000 0.827 145 A HN 0.573 nan 8.150 nan 0.000 0.443 146 K N -0.273 119.927 120.400 -0.334 0.000 2.032 146 K HA -0.131 4.189 4.320 0.000 0.000 0.209 146 K C 2.357 178.862 176.600 -0.158 0.000 1.048 146 K CA 1.200 57.378 56.287 -0.182 0.000 0.927 146 K CB -0.446 31.984 32.500 -0.117 0.000 0.712 146 K HN 0.460 nan 8.250 nan 0.000 0.441 147 A N 1.789 124.513 122.820 -0.161 0.000 1.837 147 A HA -0.215 4.105 4.320 0.000 0.000 0.216 147 A C 2.384 179.906 177.584 -0.104 0.000 1.210 147 A CA 2.326 54.298 52.037 -0.108 0.000 0.632 147 A CB -1.236 17.711 19.000 -0.088 0.000 0.843 147 A HN 0.381 nan 8.150 nan 0.000 0.448 148 A N -0.823 121.922 122.820 -0.126 0.000 2.245 148 A HA -0.053 4.267 4.320 0.000 0.000 0.217 148 A C 1.042 178.572 177.584 -0.091 0.000 1.171 148 A CA 1.607 53.600 52.037 -0.074 0.000 0.688 148 A CB -1.105 17.898 19.000 0.005 0.000 0.781 148 A HN 1.325 nan 8.150 nan 0.000 0.479 149 N N -2.919 115.709 118.700 -0.121 0.000 2.688 149 N HA -0.178 4.562 4.740 0.000 0.000 0.258 149 N C -0.328 175.133 175.510 -0.082 0.000 1.016 149 N CA 1.594 54.593 53.050 -0.085 0.000 0.747 149 N CB -1.741 36.718 38.487 -0.047 0.000 0.895 149 N HN 0.973 nan 8.380 nan 0.000 0.543 150 K N 0.761 121.093 120.400 -0.112 0.000 2.477 150 K HA 0.652 4.972 4.320 0.000 0.000 0.255 150 K C -0.119 176.562 176.600 0.134 0.000 0.952 150 K CA -0.608 55.623 56.287 -0.094 0.000 0.826 150 K CB 0.970 33.430 32.500 -0.066 0.000 1.331 150 K HN 0.348 nan 8.250 nan 0.000 0.437 151 K N 0.440 121.120 120.400 0.467 0.000 2.185 151 K HA 0.592 4.912 4.320 0.000 0.000 0.271 151 K C -0.692 176.178 176.600 0.450 0.000 1.013 151 K CA -0.786 55.728 56.287 0.378 0.000 0.943 151 K CB 0.995 33.690 32.500 0.325 0.000 0.998 151 K HN 0.393 nan 8.250 nan 0.000 0.468 152 L N 3.608 125.029 121.223 0.331 0.000 2.342 152 L HA 0.427 4.767 4.340 0.000 0.000 0.276 152 L C -1.197 175.803 176.870 0.218 0.000 0.997 152 L CA -0.204 54.856 54.840 0.366 0.000 0.838 152 L CB 1.320 43.602 42.059 0.372 0.000 1.224 152 L HN 0.685 nan 8.230 nan 0.000 0.416 153 M N 5.495 125.190 119.600 0.159 0.000 2.321 153 M HA 0.534 5.014 4.480 0.000 0.000 0.315 153 M C -1.372 174.942 176.300 0.022 0.000 1.052 153 M CA -0.655 54.712 55.300 0.112 0.000 0.936 153 M CB 1.428 34.087 32.600 0.098 0.000 1.639 153 M HN 0.392 nan 8.290 nan 0.000 0.433 154 I N 3.239 123.834 120.570 0.042 0.000 2.499 154 I HA 0.272 4.442 4.170 0.000 0.000 0.296 154 I C 1.273 177.284 176.117 -0.177 0.000 0.992 154 I CA -0.348 60.889 61.300 -0.105 0.000 1.297 154 I CB 1.014 38.935 38.000 -0.131 0.000 1.410 154 I HN 0.918 nan 8.210 nan 0.000 0.507 155 G N 5.592 114.232 108.800 -0.267 0.000 3.180 155 G HA2 -0.023 3.937 3.960 0.000 0.000 0.252 155 G HA3 -0.023 3.937 3.960 0.000 0.000 0.252 155 G C -0.237 174.568 174.900 -0.157 0.000 0.871 155 G CA -0.065 44.949 45.100 -0.144 0.000 1.979 155 G HN 0.465 nan 8.290 nan 0.000 0.624 156 Y N 0.893 121.160 120.300 -0.055 0.000 2.736 156 Y HA 0.144 4.694 4.550 0.000 0.000 0.339 156 Y C 2.120 177.969 175.900 -0.085 0.000 1.301 156 Y CA -1.161 56.791 58.100 -0.247 0.000 1.676 156 Y CB 0.118 38.059 38.460 -0.864 0.000 1.725 156 Y HN 0.564 nan 8.280 nan 0.000 0.466 157 R N -1.710 118.921 120.500 0.220 0.000 2.185 157 R HA -0.203 4.137 4.340 0.000 0.000 0.247 157 R C 1.446 177.835 176.300 0.147 0.000 1.159 157 R CA 1.852 58.089 56.100 0.227 0.000 0.988 157 R CB -1.285 29.072 30.300 0.095 0.000 0.871 157 R HN 0.469 nan 8.270 nan 0.000 0.458 158 C N 0.835 120.226 119.300 0.151 0.000 2.422 158 C HA -0.019 4.441 4.460 0.000 0.000 0.286 158 C C 1.796 176.769 174.990 -0.029 0.000 1.412 158 C CA 0.462 59.562 59.018 0.137 0.000 1.786 158 C CB -1.404 26.552 27.740 0.361 0.000 1.835 158 C HN 0.570 nan 8.230 nan 0.000 0.533 159 H N -2.558 116.288 119.070 -0.373 0.000 2.547 159 H HA -0.004 4.552 4.556 0.000 0.000 0.266 159 H C 0.522 175.081 175.328 -1.282 0.000 0.988 159 H CA 0.668 56.199 56.048 -0.862 0.000 1.147 159 H CB 0.204 29.414 29.762 -0.920 0.000 1.365 159 H HN 0.589 nan 8.280 nan 0.000 0.589 160 Y N -0.685 119.602 120.300 -0.022 0.000 2.717 160 Y HA 0.116 4.666 4.550 0.000 0.000 0.250 160 Y C -0.041 175.827 175.900 -0.053 0.000 1.149 160 Y CA -0.820 57.245 58.100 -0.058 0.000 1.211 160 Y CB 0.530 38.947 38.460 -0.072 0.000 1.289 160 Y HN 0.022 nan 8.280 nan 0.000 0.552 161 D N 3.021 123.407 120.400 -0.024 0.000 2.316 161 D HA 0.145 4.785 4.640 0.000 0.000 0.245 161 D C -1.530 174.762 176.300 -0.014 0.000 1.171 161 D CA -2.545 51.446 54.000 -0.016 0.000 0.856 161 D CB 1.607 42.398 40.800 -0.015 0.000 1.090 161 D HN -0.036 nan 8.370 nan 0.000 0.476 162 P HA -0.231 nan 4.420 nan 0.000 0.216 162 P C 1.599 178.905 177.300 0.010 0.000 1.150 162 P CA 1.108 64.215 63.100 0.010 0.000 0.843 162 P CB 0.153 31.868 31.700 0.025 0.000 0.787 163 M N -0.244 119.366 119.600 0.017 0.000 2.086 163 M HA -0.141 4.339 4.480 0.000 0.000 0.261 163 M C 1.875 178.197 176.300 0.036 0.000 1.067 163 M CA 1.770 57.085 55.300 0.024 0.000 1.116 163 M CB -2.227 30.387 32.600 0.023 0.000 1.348 163 M HN -0.031 nan 8.290 nan 0.000 0.407 164 N N -0.161 118.565 118.700 0.043 0.000 2.166 164 N HA -0.111 4.629 4.740 0.000 0.000 0.186 164 N C 1.654 177.183 175.510 0.033 0.000 1.019 164 N CA 0.968 54.070 53.050 0.085 0.000 0.856 164 N CB -0.072 38.477 38.487 0.103 0.000 0.993 164 N HN 0.152 nan 8.380 nan 0.000 0.426 165 R N 0.582 121.064 120.500 -0.030 0.000 2.120 165 R HA 0.071 4.411 4.340 0.000 0.000 0.234 165 R C 1.938 178.232 176.300 -0.011 0.000 1.123 165 R CA 0.996 57.064 56.100 -0.053 0.000 0.975 165 R CB -1.095 29.165 30.300 -0.067 0.000 0.866 165 R HN 0.268 nan 8.270 nan 0.000 0.446 166 A N 1.112 123.936 122.820 0.007 0.000 1.930 166 A HA 0.012 4.332 4.320 0.000 0.000 0.217 166 A C 2.381 179.979 177.584 0.023 0.000 1.175 166 A CA 1.589 53.634 52.037 0.014 0.000 0.627 166 A CB -0.529 18.482 19.000 0.017 0.000 0.815 166 A HN 0.308 nan 8.150 nan 0.000 0.443 167 A N -0.402 122.443 122.820 0.041 0.000 1.877 167 A HA -0.041 4.279 4.320 0.000 0.000 0.216 167 A C 2.224 179.835 177.584 0.044 0.000 1.186 167 A CA 1.866 53.934 52.037 0.052 0.000 0.620 167 A CB -1.058 17.999 19.000 0.094 0.000 0.822 167 A HN 0.399 nan 8.150 nan 0.000 0.443 168 V N 0.461 120.409 119.914 0.056 0.000 2.332 168 V HA -0.308 3.812 4.120 0.000 0.000 0.248 168 V C 2.563 178.664 176.094 0.012 0.000 1.055 168 V CA 2.488 64.813 62.300 0.042 0.000 1.038 168 V CB -0.707 31.137 31.823 0.034 0.000 0.651 168 V HN 0.714 nan 8.190 nan 0.000 0.450 169 K N 0.516 120.920 120.400 0.006 0.000 2.009 169 K HA -0.233 4.087 4.320 0.000 0.000 0.210 169 K C 2.176 178.776 176.600 0.001 0.000 1.049 169 K CA 2.257 58.545 56.287 0.002 0.000 0.929 169 K CB -0.338 32.164 32.500 0.002 0.000 0.714 169 K HN 0.522 nan 8.250 nan 0.000 0.440 170 L N -0.432 120.792 121.223 0.003 0.000 2.191 170 L HA -0.060 4.280 4.340 0.000 0.000 0.212 170 L C 1.975 178.840 176.870 -0.008 0.000 1.103 170 L CA 1.490 56.330 54.840 -0.001 0.000 0.769 170 L CB -0.459 41.602 42.059 0.002 0.000 0.908 170 L HN 0.154 nan 8.230 nan 0.000 0.438 171 I N -0.710 119.853 120.570 -0.011 0.000 2.286 171 I HA -0.112 4.058 4.170 0.000 0.000 0.245 171 I C 2.599 178.699 176.117 -0.029 0.000 1.104 171 I CA 0.619 61.903 61.300 -0.027 0.000 1.397 171 I CB -0.350 37.627 38.000 -0.039 0.000 1.072 171 I HN 0.243 nan 8.210 nan 0.000 0.417 172 R N 1.270 121.758 120.500 -0.020 0.000 2.120 172 R HA -0.111 4.229 4.340 0.000 0.000 0.234 172 R C 1.497 177.789 176.300 -0.013 0.000 1.123 172 R CA 0.984 57.074 56.100 -0.017 0.000 0.975 172 R CB -0.626 29.670 30.300 -0.007 0.000 0.866 172 R HN 0.525 nan 8.270 nan 0.000 0.446 173 E N 0.743 120.937 120.200 -0.010 0.000 2.485 173 E HA -0.057 4.293 4.350 0.000 0.000 0.194 173 E C -0.175 176.418 176.600 -0.011 0.000 1.098 173 E CA -0.187 56.208 56.400 -0.008 0.000 0.878 173 E CB -0.392 29.305 29.700 -0.004 0.000 0.939 173 E HN 0.209 nan 8.360 nan 0.000 0.503 174 N N 1.278 119.968 118.700 -0.017 0.000 2.735 174 N HA -0.250 4.490 4.740 0.000 0.000 0.248 174 N C 0.455 175.954 175.510 -0.017 0.000 1.083 174 N CA 0.566 53.604 53.050 -0.020 0.000 0.703 174 N CB -0.785 37.691 38.487 -0.017 0.000 1.005 174 N HN 0.257 nan 8.380 nan 0.000 0.550 175 Q N -1.005 118.785 119.800 -0.016 0.000 2.389 175 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 175 Q C 0.975 176.965 176.000 -0.017 0.000 0.944 175 Q CA 0.633 56.428 55.803 -0.013 0.000 0.908 175 Q CB 0.229 28.962 28.738 -0.009 0.000 1.002 175 Q HN 0.425 nan 8.270 nan 0.000 0.493 176 L N -1.210 119.999 121.223 -0.023 0.000 2.513 176 L HA 0.206 4.546 4.340 0.000 0.000 0.222 176 L C 1.084 177.937 176.870 -0.029 0.000 1.096 176 L CA 1.159 55.983 54.840 -0.027 0.000 0.857 176 L CB -0.021 42.016 42.059 -0.037 0.000 1.026 176 L HN 0.247 nan 8.230 nan 0.000 0.469 177 G N -0.210 108.573 108.800 -0.029 0.000 2.527 177 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 177 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 177 G C -0.011 174.868 174.900 -0.036 0.000 1.291 177 G CA -0.140 44.943 45.100 -0.028 0.000 0.904 177 G HN 0.170 nan 8.290 nan 0.000 0.577 178 K N 0.759 121.138 120.400 -0.035 0.000 2.349 178 K HA 0.457 4.777 4.320 0.000 0.000 0.288 178 K C 0.818 177.386 176.600 -0.053 0.000 1.058 178 K CA -0.454 55.807 56.287 -0.042 0.000 0.953 178 K CB -0.109 32.371 32.500 -0.034 0.000 0.997 178 K HN 0.447 nan 8.250 nan 0.000 0.477 179 L N 3.739 124.917 121.223 -0.074 0.000 2.455 179 L HA 0.101 4.441 4.340 0.000 0.000 0.272 179 L C 1.293 178.110 176.870 -0.087 0.000 1.174 179 L CA 0.101 54.883 54.840 -0.096 0.000 0.869 179 L CB 0.705 42.677 42.059 -0.145 0.000 1.130 179 L HN 0.989 nan 8.230 nan 0.000 0.474 180 G N 2.916 111.671 108.800 -0.075 0.000 2.597 180 G HA2 0.237 4.197 3.960 0.000 0.000 0.196 180 G HA3 0.237 4.197 3.960 0.000 0.000 0.196 180 G C -0.154 174.720 174.900 -0.043 0.000 1.176 180 G CA 0.017 45.085 45.100 -0.052 0.000 0.747 180 G HN 0.433 nan 8.290 nan 0.000 0.821 181 M N 1.930 121.500 119.600 -0.050 0.000 2.183 181 M HA 0.621 5.101 4.480 0.000 0.000 0.277 181 M C -1.639 174.624 176.300 -0.060 0.000 0.995 181 M CA -0.600 54.685 55.300 -0.024 0.000 0.969 181 M CB 2.108 34.717 32.600 0.014 0.000 1.659 181 M HN -0.165 nan 8.290 nan 0.000 0.462 182 V N 3.658 123.516 119.914 -0.093 0.000 2.532 182 V HA 0.824 4.944 4.120 0.000 0.000 0.295 182 V C -0.263 175.700 176.094 -0.219 0.000 1.041 182 V CA -0.424 61.776 62.300 -0.167 0.000 0.926 182 V CB 2.071 33.751 31.823 -0.238 0.000 0.992 182 V HN 0.868 nan 8.190 nan 0.000 0.457 183 T N 2.428 116.819 114.554 -0.270 0.000 2.928 183 T HA 0.637 4.987 4.350 0.000 0.000 0.296 183 T C -0.293 174.242 174.700 -0.275 0.000 1.000 183 T CA -0.626 61.203 62.100 -0.451 0.000 0.989 183 T CB 1.670 70.277 68.868 -0.434 0.000 1.005 183 T HN 0.936 nan 8.240 nan 0.000 0.442 184 T N -0.071 114.297 114.554 -0.309 0.000 2.906 184 T HA 0.795 5.145 4.350 0.000 0.000 0.295 184 T C -1.833 172.822 174.700 -0.076 0.000 1.061 184 T CA -0.800 61.268 62.100 -0.053 0.000 1.000 184 T CB 2.250 71.021 68.868 -0.163 0.000 1.103 184 T HN 0.387 nan 8.240 nan 0.000 0.486 185 D N 1.546 122.005 120.400 0.099 0.000 2.990 185 D HA 0.416 5.056 4.640 0.000 0.000 0.227 185 D C -1.377 174.976 176.300 0.087 0.000 1.249 185 D CA -0.475 53.540 54.000 0.025 0.000 0.891 185 D CB 2.133 42.918 40.800 -0.025 0.000 1.647 185 D HN 0.676 nan 8.370 nan 0.000 0.530 186 N N 0.338 119.096 118.700 0.096 0.000 2.500 186 N HA 0.515 5.255 4.740 0.000 0.000 0.291 186 N C -1.521 174.016 175.510 0.045 0.000 1.092 186 N CA -0.431 52.666 53.050 0.077 0.000 0.890 186 N CB 1.853 40.452 38.487 0.186 0.000 1.466 186 N HN 0.076 nan 8.380 nan 0.000 0.507 187 S N 0.837 116.542 115.700 0.007 0.000 2.579 187 S HA 0.691 5.161 4.470 0.000 0.000 0.272 187 S C -1.785 172.833 174.600 0.030 0.000 1.141 187 S CA -0.785 57.429 58.200 0.023 0.000 0.843 187 S CB 2.392 65.606 63.200 0.024 0.000 1.122 187 S HN 0.414 nan 8.310 nan 0.000 0.468 188 D N 0.781 121.234 120.400 0.087 0.000 2.747 188 D HA 0.192 4.832 4.640 0.000 0.000 0.218 188 D C -1.144 175.248 176.300 0.154 0.000 1.230 188 D CA -0.334 53.722 54.000 0.092 0.000 0.774 188 D CB 2.017 42.858 40.800 0.068 0.000 1.667 188 D HN 0.308 nan 8.370 nan 0.000 0.499 189 V N 3.078 123.055 119.914 0.105 0.000 2.493 189 V HA 0.034 4.154 4.120 0.000 0.000 0.292 189 V C 0.853 176.985 176.094 0.063 0.000 1.016 189 V CA 0.227 62.590 62.300 0.104 0.000 1.097 189 V CB 0.475 32.338 31.823 0.067 0.000 0.947 189 V HN 0.503 nan 8.190 nan 0.000 0.479 190 M N 5.735 125.359 119.600 0.040 0.000 2.105 190 M HA 0.277 4.757 4.480 0.000 0.000 0.350 190 M C 0.049 176.273 176.300 -0.126 0.000 1.308 190 M CA -0.196 55.014 55.300 -0.149 0.000 1.108 190 M CB 0.155 32.489 32.600 -0.444 0.000 1.622 190 M HN 0.646 nan 8.290 nan 0.000 0.468 191 D N 2.980 123.308 120.400 -0.120 0.000 2.629 191 D HA -0.114 4.526 4.640 0.000 0.000 0.228 191 D C 0.429 176.648 176.300 -0.135 0.000 1.127 191 D CA 0.467 54.408 54.000 -0.097 0.000 0.855 191 D CB 0.862 41.612 40.800 -0.084 0.000 1.180 191 D HN 0.688 nan 8.370 nan 0.000 0.484 192 Q N 2.521 122.257 119.800 -0.106 0.000 2.354 192 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 192 Q C 0.019 175.953 176.000 -0.110 0.000 0.933 192 Q CA 0.030 55.755 55.803 -0.129 0.000 0.901 192 Q CB -0.056 28.624 28.738 -0.097 0.000 1.007 192 Q HN 0.615 nan 8.270 nan 0.000 0.495 193 N N 2.308 120.959 118.700 -0.081 0.000 2.211 193 N HA -0.152 4.588 4.740 0.000 0.000 0.283 193 N C -0.822 174.646 175.510 -0.070 0.000 1.393 193 N CA 1.427 54.440 53.050 -0.062 0.000 0.954 193 N CB -1.318 37.142 38.487 -0.045 0.000 1.349 193 N HN 0.248 nan 8.380 nan 0.000 0.491 194 D N 2.239 122.598 120.400 -0.068 0.000 3.359 194 D HA -0.108 4.532 4.640 0.000 0.000 0.212 194 D C -1.145 175.104 176.300 -0.085 0.000 1.160 194 D CA 0.229 54.189 54.000 -0.066 0.000 1.008 194 D CB -0.960 39.814 40.800 -0.043 0.000 0.809 194 D HN 0.599 nan 8.370 nan 0.000 0.387 195 P HA -0.060 nan 4.420 nan 0.000 0.231 195 P C 1.516 178.754 177.300 -0.103 0.000 1.154 195 P CA 1.361 64.372 63.100 -0.148 0.000 0.762 195 P CB 0.037 31.620 31.700 -0.196 0.000 0.790 196 A N -0.207 122.573 122.820 -0.068 0.000 1.970 196 A HA -0.026 4.294 4.320 0.000 0.000 0.216 196 A C 2.450 180.026 177.584 -0.013 0.000 1.170 196 A CA 1.714 53.730 52.037 -0.036 0.000 0.645 196 A CB -1.292 17.692 19.000 -0.027 0.000 0.816 196 A HN 0.310 nan 8.150 nan 0.000 0.447 197 Q N -1.128 118.662 119.800 -0.017 0.000 2.424 197 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 197 Q C 1.029 177.041 176.000 0.020 0.000 0.933 197 Q CA 0.504 56.314 55.803 0.011 0.000 0.929 197 Q CB -0.309 28.433 28.738 0.007 0.000 1.037 197 Q HN 0.572 nan 8.270 nan 0.000 0.511 198 Q N 0.672 120.447 119.800 -0.042 0.000 2.337 198 Q HA 0.081 4.421 4.340 0.000 0.000 0.255 198 Q C 0.758 176.705 176.000 -0.088 0.000 0.997 198 Q CA -0.564 55.166 55.803 -0.121 0.000 0.925 198 Q CB 0.272 28.878 28.738 -0.219 0.000 1.212 198 Q HN 0.897 nan 8.270 nan 0.000 0.436 199 W N 4.377 125.660 121.300 -0.029 0.000 2.525 199 W HA -0.046 4.614 4.660 0.000 0.000 0.259 199 W C 0.487 176.997 176.519 -0.015 0.000 1.253 199 W CA 0.064 57.395 57.345 -0.023 0.000 1.262 199 W CB -0.077 29.371 29.460 -0.020 0.000 1.122 199 W HN 0.506 nan 8.180 nan 0.000 0.607 200 R N 0.862 120.894 120.500 -0.780 0.000 2.235 200 R HA 0.037 4.377 4.340 0.000 0.000 0.213 200 R C 2.089 178.245 176.300 -0.241 0.000 1.059 200 R CA 0.818 56.496 56.100 -0.704 0.000 0.997 200 R CB -0.180 29.618 30.300 -0.837 0.000 0.884 200 R HN 0.299 nan 8.270 nan 0.000 0.462 201 L N -0.171 120.936 121.223 -0.194 0.000 2.554 201 L HA 0.108 4.448 4.340 0.000 0.000 0.225 201 L C 1.142 177.993 176.870 -0.030 0.000 1.104 201 L CA -0.074 54.699 54.840 -0.112 0.000 0.866 201 L CB 0.031 41.983 42.059 -0.179 0.000 1.047 201 L HN 0.051 nan 8.230 nan 0.000 0.468 202 R N 0.543 121.052 120.500 0.015 0.000 2.198 202 R HA 0.563 4.903 4.340 0.000 0.000 0.339 202 R C 1.309 177.648 176.300 0.065 0.000 1.020 202 R CA 0.376 56.502 56.100 0.043 0.000 0.864 202 R CB -0.373 29.967 30.300 0.068 0.000 1.105 202 R HN 0.272 nan 8.270 nan 0.000 0.463 203 R N 1.494 122.015 120.500 0.035 0.000 2.119 203 R HA -0.205 4.135 4.340 0.000 0.000 0.246 203 R C 1.755 178.078 176.300 0.038 0.000 1.146 203 R CA 2.175 58.290 56.100 0.026 0.000 0.962 203 R CB -0.876 29.420 30.300 -0.007 0.000 0.863 203 R HN 0.858 nan 8.270 nan 0.000 0.442 204 E N 0.650 120.870 120.200 0.035 0.000 2.058 204 E HA -0.089 4.261 4.350 0.000 0.000 0.194 204 E C 2.090 178.715 176.600 0.042 0.000 0.997 204 E CA 1.182 57.599 56.400 0.029 0.000 0.801 204 E CB -0.102 29.610 29.700 0.021 0.000 0.746 204 E HN 0.445 nan 8.360 nan 0.000 0.450 205 L N -0.306 120.970 121.223 0.087 0.000 2.270 205 L HA 0.100 4.440 4.340 0.000 0.000 0.210 205 L C 2.103 179.104 176.870 0.218 0.000 1.104 205 L CA 1.026 55.932 54.840 0.111 0.000 0.804 205 L CB -1.292 40.883 42.059 0.193 0.000 0.937 205 L HN 0.008 nan 8.230 nan 0.000 0.450 206 A N -1.113 121.870 122.820 0.273 0.000 1.887 206 A HA 0.418 4.738 4.320 0.000 0.000 0.210 206 A C 1.932 179.616 177.584 0.168 0.000 1.221 206 A CA 1.308 53.541 52.037 0.325 0.000 0.635 206 A CB -0.235 18.901 19.000 0.227 0.000 0.881 206 A HN 0.416 nan 8.150 nan 0.000 0.456 207 G N -2.603 106.256 108.800 0.098 0.000 2.258 207 G HA2 0.268 4.228 3.960 0.000 0.000 0.233 207 G HA3 0.268 4.228 3.960 0.000 0.000 0.233 207 G C 0.907 175.842 174.900 0.059 0.000 1.006 207 G CA 0.490 45.628 45.100 0.062 0.000 0.620 207 G HN 2.073 nan 8.290 nan 0.000 0.511 208 G N -1.573 107.280 108.800 0.089 0.000 2.441 208 G HA2 0.696 4.656 3.960 0.000 0.000 0.294 208 G HA3 0.696 4.656 3.960 0.000 0.000 0.294 208 G C 0.371 175.355 174.900 0.140 0.000 1.393 208 G CA 0.855 46.001 45.100 0.078 0.000 0.796 208 G HN 1.377 nan 8.290 nan 0.000 0.494 209 G N -0.576 108.316 108.800 0.154 0.000 2.928 209 G HA2 0.440 4.400 3.960 0.000 0.000 0.163 209 G HA3 0.440 4.400 3.960 0.000 0.000 0.163 209 G C 1.877 176.753 174.900 -0.040 0.000 1.573 209 G CA 1.482 46.696 45.100 0.190 0.000 1.084 209 G HN 1.668 nan 8.290 nan 0.000 0.569 210 S N -0.540 114.854 115.700 -0.509 0.000 2.419 210 S HA -0.157 4.313 4.470 0.000 0.000 0.235 210 S C 2.310 176.741 174.600 -0.283 0.000 1.019 210 S CA 1.533 59.208 58.200 -0.875 0.000 0.982 210 S CB -0.372 62.321 63.200 -0.846 0.000 0.789 210 S HN 0.352 nan 8.310 nan 0.000 0.490 211 L N 1.218 122.367 121.223 -0.123 0.000 1.994 211 L HA 0.060 4.400 4.340 0.000 0.000 0.208 211 L C 2.538 179.323 176.870 -0.141 0.000 1.071 211 L CA 1.894 56.627 54.840 -0.179 0.000 0.745 211 L CB -0.886 40.968 42.059 -0.343 0.000 0.892 211 L HN 0.223 nan 8.230 nan 0.000 0.431 212 M N -0.716 118.873 119.600 -0.019 0.000 2.108 212 M HA -0.217 4.263 4.480 0.000 0.000 0.261 212 M C 2.075 178.400 176.300 0.041 0.000 1.066 212 M CA 1.933 57.249 55.300 0.027 0.000 1.107 212 M CB -1.300 31.377 32.600 0.129 0.000 1.356 212 M HN 0.409 nan 8.290 nan 0.000 0.406 213 D N 0.052 120.485 120.400 0.055 0.000 2.091 213 D HA -0.064 4.576 4.640 0.000 0.000 0.199 213 D C 1.774 178.166 176.300 0.154 0.000 0.980 213 D CA 1.433 55.501 54.000 0.113 0.000 0.831 213 D CB 0.240 41.138 40.800 0.164 0.000 0.987 213 D HN 0.516 nan 8.370 nan 0.000 0.460 214 I N -4.861 115.781 120.570 0.119 0.000 4.770 214 I HA 0.447 4.617 4.170 0.000 0.000 0.327 214 I C 2.073 178.387 176.117 0.329 0.000 1.271 214 I CA 0.117 61.603 61.300 0.311 0.000 1.320 214 I CB -0.122 37.994 38.000 0.193 0.000 1.319 214 I HN -0.027 nan 8.210 nan 0.000 0.462 215 G N 2.548 111.440 108.800 0.154 0.000 2.450 215 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 215 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 215 G C 1.609 176.583 174.900 0.123 0.000 1.130 215 G CA 1.129 46.368 45.100 0.232 0.000 0.760 215 G HN 0.506 nan 8.290 nan 0.000 0.557 216 I N -0.765 119.795 120.570 -0.017 0.000 2.381 216 I HA -0.291 3.879 4.170 0.000 0.000 0.255 216 I C 2.321 178.447 176.117 0.016 0.000 1.140 216 I CA 1.376 62.629 61.300 -0.078 0.000 1.404 216 I CB -0.010 37.925 38.000 -0.108 0.000 1.075 216 I HN 0.285 nan 8.210 nan 0.000 0.433 217 Y N 0.649 121.063 120.300 0.189 0.000 2.200 217 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 217 Y C 2.576 178.654 175.900 0.297 0.000 1.137 217 Y CA 1.608 59.881 58.100 0.289 0.000 1.163 217 Y CB -1.038 37.606 38.460 0.307 0.000 0.988 217 Y HN 0.198 nan 8.280 nan 0.000 0.518 218 G N -0.272 108.802 108.800 0.457 0.000 2.404 218 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 218 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 218 G C 1.628 176.546 174.900 0.031 0.000 1.174 218 G CA 0.965 46.174 45.100 0.181 0.000 0.780 218 G HN 0.314 nan 8.290 nan 0.000 0.537 219 L N 1.386 122.706 121.223 0.162 0.000 1.989 219 L HA -0.039 4.301 4.340 0.000 0.000 0.211 219 L C 2.259 179.095 176.870 -0.055 0.000 1.071 219 L CA 2.619 57.483 54.840 0.041 0.000 0.749 219 L CB -1.070 40.881 42.059 -0.180 0.000 0.890 219 L HN 0.291 nan 8.230 nan 0.000 0.431 220 N N -0.621 118.049 118.700 -0.051 0.000 2.166 220 N HA -0.125 4.615 4.740 0.000 0.000 0.186 220 N C 1.837 177.199 175.510 -0.246 0.000 1.019 220 N CA 1.499 54.519 53.050 -0.051 0.000 0.856 220 N CB -0.496 37.994 38.487 0.006 0.000 0.993 220 N HN 0.495 nan 8.380 nan 0.000 0.426 221 G N -1.315 107.216 108.800 -0.448 0.000 2.402 221 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 221 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 221 G C 1.497 175.794 174.900 -1.004 0.000 1.162 221 G CA 1.254 45.661 45.100 -1.154 0.000 0.777 221 G HN 0.313 nan 8.290 nan 0.000 0.539 222 T N 0.850 115.027 114.554 -0.629 0.000 2.720 222 T HA -0.127 4.223 4.350 0.000 0.000 0.268 222 T C 2.509 176.955 174.700 -0.423 0.000 1.037 222 T CA 1.370 63.195 62.100 -0.458 0.000 1.144 222 T CB -0.143 68.613 68.868 -0.186 0.000 0.864 222 T HN 0.303 nan 8.240 nan 0.000 0.444 223 R N 0.415 120.745 120.500 -0.284 0.000 2.066 223 R HA -0.083 4.257 4.340 0.000 0.000 0.232 223 R C 2.480 178.550 176.300 -0.383 0.000 1.131 223 R CA 1.785 57.769 56.100 -0.193 0.000 0.955 223 R CB -0.521 29.806 30.300 0.045 0.000 0.851 223 R HN 0.676 nan 8.270 nan 0.000 0.432 224 Y N -0.632 119.544 120.300 -0.207 0.000 2.519 224 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 224 Y C 1.629 177.379 175.900 -0.251 0.000 1.128 224 Y CA 0.210 58.182 58.100 -0.214 0.000 1.282 224 Y CB -0.463 37.963 38.460 -0.057 0.000 1.027 224 Y HN -0.085 nan 8.280 nan 0.000 0.551 225 L N -0.210 120.822 121.223 -0.318 0.000 2.095 225 L HA -0.039 4.301 4.340 0.000 0.000 0.204 225 L C 2.260 178.968 176.870 -0.269 0.000 1.080 225 L CA 0.833 55.544 54.840 -0.215 0.000 0.759 225 L CB -0.260 41.607 42.059 -0.320 0.000 0.914 225 L HN 0.277 nan 8.230 nan 0.000 0.439 226 L N -0.575 120.400 121.223 -0.414 0.000 2.240 226 L HA 0.057 4.397 4.340 0.000 0.000 0.211 226 L C 1.287 177.901 176.870 -0.427 0.000 1.106 226 L CA 0.713 55.280 54.840 -0.456 0.000 0.793 226 L CB -0.513 41.113 42.059 -0.723 0.000 0.927 226 L HN 0.510 nan 8.230 nan 0.000 0.446 227 G N 1.363 109.808 108.800 -0.592 0.000 2.225 227 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 227 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 227 G C -0.020 174.484 174.900 -0.660 0.000 1.060 227 G CA 0.619 45.256 45.100 -0.772 0.000 0.833 227 G HN 0.586 nan 8.290 nan 0.000 0.498 228 E N -1.839 117.992 120.200 -0.616 0.000 2.439 228 E HA 0.638 4.988 4.350 0.000 0.000 0.279 228 E C -1.349 175.357 176.600 0.176 0.000 1.077 228 E CA -1.271 55.077 56.400 -0.087 0.000 0.849 228 E CB 0.864 30.572 29.700 0.013 0.000 1.408 228 E HN -0.005 nan 8.360 nan 0.000 0.457 229 E N 1.134 121.513 120.200 0.299 0.000 2.202 229 E HA 0.389 4.739 4.350 0.000 0.000 0.272 229 E C -2.320 174.226 176.600 -0.089 0.000 0.951 229 E CA -2.236 54.296 56.400 0.220 0.000 0.813 229 E CB 1.571 31.372 29.700 0.168 0.000 1.151 229 E HN 0.338 nan 8.360 nan 0.000 0.398 230 P HA 0.145 nan 4.420 nan 0.000 0.276 230 P C 0.659 177.594 177.300 -0.608 0.000 1.230 230 P CA 0.034 62.483 63.100 -1.086 0.000 0.776 230 P CB 0.672 31.837 31.700 -0.892 0.000 0.888 231 I N -0.636 119.631 120.570 -0.506 0.000 3.854 231 I HA 0.364 4.534 4.170 0.000 0.000 0.312 231 I C 0.543 176.470 176.117 -0.316 0.000 1.273 231 I CA 0.284 61.371 61.300 -0.355 0.000 1.298 231 I CB 0.341 38.210 38.000 -0.218 0.000 1.071 231 I HN 0.245 nan 8.210 nan 0.000 0.428 232 E N 0.997 121.009 120.200 -0.313 0.000 2.356 232 E HA 0.663 5.013 4.350 0.000 0.000 0.275 232 E C -1.763 174.716 176.600 -0.203 0.000 0.904 232 E CA -0.690 55.583 56.400 -0.213 0.000 0.757 232 E CB 3.455 33.069 29.700 -0.143 0.000 1.232 232 E HN 0.010 nan 8.360 nan 0.000 0.442 233 V N 3.364 123.202 119.914 -0.127 0.000 2.888 233 V HA 0.590 4.710 4.120 0.000 0.000 0.309 233 V C -0.800 175.292 176.094 -0.004 0.000 1.114 233 V CA -0.678 61.580 62.300 -0.071 0.000 0.940 233 V CB 2.192 33.961 31.823 -0.089 0.000 1.021 233 V HN 0.674 nan 8.190 nan 0.000 0.426 234 R N 2.033 122.560 120.500 0.045 0.000 2.725 234 R HA 0.937 5.277 4.340 0.000 0.000 0.277 234 R C -0.948 175.436 176.300 0.140 0.000 0.987 234 R CA -0.546 55.598 56.100 0.074 0.000 0.901 234 R CB 2.483 32.815 30.300 0.053 0.000 1.207 234 R HN 0.912 nan 8.270 nan 0.000 0.463 235 A N 1.346 124.262 122.820 0.161 0.000 2.586 235 A HA 0.662 4.982 4.320 0.000 0.000 0.290 235 A C -2.258 175.489 177.584 0.272 0.000 1.086 235 A CA -0.578 51.596 52.037 0.228 0.000 0.665 235 A CB 1.746 20.885 19.000 0.232 0.000 1.279 235 A HN 0.671 nan 8.150 nan 0.000 0.423 236 Y N -0.305 120.077 120.300 0.136 0.000 2.519 236 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 236 Y C -0.600 175.386 175.900 0.144 0.000 1.089 236 Y CA 0.164 58.334 58.100 0.117 0.000 1.025 236 Y CB 1.933 40.442 38.460 0.082 0.000 1.318 236 Y HN 1.129 nan 8.280 nan 0.000 0.452 237 T N 4.625 118.715 114.554 -0.773 0.000 2.906 237 T HA 0.640 4.990 4.350 0.000 0.000 0.295 237 T C -2.502 171.792 174.700 -0.678 0.000 1.061 237 T CA -0.356 61.429 62.100 -0.525 0.000 1.000 237 T CB 1.153 69.920 68.868 -0.168 0.000 1.103 237 T HN 0.650 nan 8.240 nan 0.000 0.486 238 Y N 1.593 121.642 120.300 -0.417 0.000 2.436 238 Y HA 0.593 5.143 4.550 0.000 0.000 0.327 238 Y C -1.405 174.406 175.900 -0.149 0.000 1.138 238 Y CA -0.531 57.425 58.100 -0.239 0.000 1.042 238 Y CB 1.798 40.201 38.460 -0.095 0.000 1.302 238 Y HN 0.710 nan 8.280 nan 0.000 0.439 239 S N 4.234 119.341 115.700 -0.988 0.000 2.541 239 S HA 0.225 4.695 4.470 0.000 0.000 0.280 239 S C -1.682 172.411 174.600 -0.844 0.000 1.112 239 S CA -0.947 56.822 58.200 -0.719 0.000 0.925 239 S CB 1.656 64.643 63.200 -0.355 0.000 1.067 239 S HN 0.707 nan 8.310 nan 0.000 0.479 240 D N 2.075 122.243 120.400 -0.388 0.000 2.434 240 D HA 0.161 4.801 4.640 0.000 0.000 0.252 240 D C -1.643 174.629 176.300 -0.046 0.000 1.185 240 D CA -1.490 52.435 54.000 -0.124 0.000 0.886 240 D CB 0.944 41.803 40.800 0.098 0.000 1.148 240 D HN 0.088 nan 8.370 nan 0.000 0.483 241 P HA -0.017 nan 4.420 nan 0.000 0.230 241 P C 0.220 177.533 177.300 0.023 0.000 1.158 241 P CA 0.607 63.705 63.100 -0.003 0.000 0.769 241 P CB 0.280 31.994 31.700 0.022 0.000 0.807 242 N N -0.984 117.740 118.700 0.040 0.000 2.235 242 N HA 0.010 4.750 4.740 0.000 0.000 0.209 242 N C -0.132 175.393 175.510 0.025 0.000 1.122 242 N CA 0.316 53.385 53.050 0.032 0.000 0.845 242 N CB 0.126 38.638 38.487 0.040 0.000 1.004 242 N HN 0.126 nan 8.380 nan 0.000 0.499 243 D N 1.089 121.514 120.400 0.042 0.000 2.373 243 D HA 0.113 4.753 4.640 0.000 0.000 0.227 243 D C 0.757 176.982 176.300 -0.125 0.000 1.091 243 D CA -0.196 53.804 54.000 0.000 0.000 0.840 243 D CB 1.205 42.098 40.800 0.154 0.000 1.060 243 D HN 0.077 nan 8.370 nan 0.000 0.502 244 E N 2.467 122.574 120.200 -0.154 0.000 2.219 244 E HA -0.229 4.121 4.350 0.000 0.000 0.198 244 E C 1.521 177.942 176.600 -0.298 0.000 0.998 244 E CA 0.951 57.245 56.400 -0.176 0.000 0.818 244 E CB 0.237 29.852 29.700 -0.143 0.000 0.741 244 E HN 0.451 nan 8.360 nan 0.000 0.477 245 R N 0.199 120.362 120.500 -0.561 0.000 2.092 245 R HA -0.058 4.282 4.340 0.000 0.000 0.231 245 R C 0.626 176.440 176.300 -0.810 0.000 1.119 245 R CA 0.852 56.438 56.100 -0.857 0.000 0.970 245 R CB -0.069 29.392 30.300 -1.399 0.000 0.864 245 R HN 0.136 nan 8.270 nan 0.000 0.440 246 F N 0.029 119.948 119.950 -0.052 0.000 2.899 246 F HA 0.208 4.735 4.527 0.000 0.000 0.308 246 F C 1.023 176.789 175.800 -0.056 0.000 1.221 246 F CA -0.590 57.384 58.000 -0.043 0.000 1.265 246 F CB 0.374 39.349 39.000 -0.042 0.000 1.253 246 F HN -0.275 nan 8.300 nan 0.000 0.534 247 V N -0.611 119.305 119.914 0.003 0.000 2.992 247 V HA -0.029 4.091 4.120 0.000 0.000 0.250 247 V C 1.565 177.659 176.094 0.000 0.000 1.090 247 V CA 1.468 63.765 62.300 -0.006 0.000 1.101 247 V CB -0.056 31.744 31.823 -0.038 0.000 0.743 247 V HN 0.459 nan 8.190 nan 0.000 0.468 248 E N -0.225 119.979 120.200 0.007 0.000 2.367 248 E HA 0.170 4.520 4.350 0.000 0.000 0.204 248 E C 0.375 176.980 176.600 0.008 0.000 0.840 248 E CA 0.335 56.734 56.400 -0.001 0.000 1.051 248 E CB 1.366 31.062 29.700 -0.005 0.000 1.051 248 E HN 0.484 nan 8.360 nan 0.000 0.509 249 V N 0.897 120.850 119.914 0.065 0.000 2.667 249 V HA 0.356 4.476 4.120 0.000 0.000 0.308 249 V C -0.152 176.047 176.094 0.175 0.000 1.048 249 V CA -1.161 61.197 62.300 0.097 0.000 0.928 249 V CB 1.821 33.740 31.823 0.160 0.000 1.004 249 V HN 0.098 nan 8.190 nan 0.000 0.444 250 E N 2.486 122.733 120.200 0.079 0.000 2.383 250 E HA 0.044 4.394 4.350 0.000 0.000 0.264 250 E C -0.088 176.500 176.600 -0.020 0.000 1.050 250 E CA 0.354 56.762 56.400 0.012 0.000 0.896 250 E CB 1.653 31.337 29.700 -0.027 0.000 0.982 250 E HN 0.898 nan 8.360 nan 0.000 0.424 251 D N 2.918 123.091 120.400 -0.379 0.000 2.214 251 D HA -0.022 4.618 4.640 0.000 0.000 0.217 251 D C -0.099 175.990 176.300 -0.351 0.000 0.973 251 D CA 0.864 54.404 54.000 -0.767 0.000 0.880 251 D CB 0.431 40.159 40.800 -1.786 0.000 1.031 251 D HN 0.403 nan 8.370 nan 0.000 0.468 252 R N -0.211 120.138 120.500 -0.253 0.000 2.621 252 R HA 0.643 4.983 4.340 0.000 0.000 0.292 252 R C -1.127 175.162 176.300 -0.019 0.000 0.969 252 R CA -0.685 55.361 56.100 -0.091 0.000 0.887 252 R CB 2.614 32.894 30.300 -0.034 0.000 1.180 252 R HN 0.175 nan 8.270 nan 0.000 0.450 253 I N 3.607 124.223 120.570 0.077 0.000 2.644 253 I HA 0.436 4.606 4.170 0.000 0.000 0.291 253 I C -1.472 174.814 176.117 0.282 0.000 1.180 253 I CA -0.762 60.634 61.300 0.160 0.000 1.040 253 I CB 1.655 39.769 38.000 0.191 0.000 1.255 253 I HN 0.596 nan 8.210 nan 0.000 0.422 254 I N 7.159 127.872 120.570 0.237 0.000 2.378 254 I HA 0.432 4.602 4.170 0.000 0.000 0.291 254 I C -1.295 174.971 176.117 0.247 0.000 0.992 254 I CA -0.436 60.935 61.300 0.120 0.000 1.154 254 I CB 1.269 39.326 38.000 0.095 0.000 1.315 254 I HN 0.596 nan 8.210 nan 0.000 0.448 255 W N 6.105 127.430 121.300 0.041 0.000 2.844 255 W HA 0.670 5.330 4.660 0.000 0.000 0.340 255 W C -1.350 175.190 176.519 0.035 0.000 1.093 255 W CA -0.771 56.587 57.345 0.023 0.000 1.212 255 W CB 0.860 30.303 29.460 -0.028 0.000 1.422 255 W HN 0.336 nan 8.180 nan 0.000 0.515 256 Q N 4.155 124.051 119.800 0.160 0.000 2.356 256 Q HA 0.592 4.932 4.340 0.000 0.000 0.270 256 Q C -1.480 174.583 176.000 0.105 0.000 1.058 256 Q CA -0.558 55.295 55.803 0.085 0.000 0.802 256 Q CB 2.080 30.847 28.738 0.048 0.000 1.303 256 Q HN 0.940 nan 8.270 nan 0.000 0.444 257 M N 2.340 121.996 119.600 0.095 0.000 2.619 257 M HA 0.598 5.078 4.480 0.000 0.000 0.297 257 M C -0.580 175.705 176.300 -0.024 0.000 1.229 257 M CA -0.824 54.468 55.300 -0.014 0.000 0.860 257 M CB 3.180 35.742 32.600 -0.064 0.000 1.741 257 M HN 0.473 nan 8.290 nan 0.000 0.462 258 R N 0.740 121.116 120.500 -0.208 0.000 2.686 258 R HA 0.769 5.109 4.340 0.000 0.000 0.286 258 R C -1.947 174.144 176.300 -0.348 0.000 0.969 258 R CA -0.373 55.669 56.100 -0.097 0.000 0.898 258 R CB 1.731 31.993 30.300 -0.064 0.000 1.183 258 R HN 0.547 nan 8.270 nan 0.000 0.456 259 F N 0.964 120.878 119.950 -0.060 0.000 2.613 259 F HA 0.439 4.966 4.527 0.000 0.000 0.342 259 F C 1.494 177.259 175.800 -0.057 0.000 1.066 259 F CA -1.063 56.896 58.000 -0.068 0.000 1.002 259 F CB 0.852 39.805 39.000 -0.078 0.000 1.319 259 F HN 0.467 nan 8.300 nan 0.000 0.495 260 R N 0.633 121.208 120.500 0.126 0.000 2.081 260 R HA -0.122 4.218 4.340 0.000 0.000 0.235 260 R C 1.985 178.319 176.300 0.056 0.000 1.131 260 R CA 1.960 58.094 56.100 0.056 0.000 0.960 260 R CB -0.652 29.674 30.300 0.042 0.000 0.856 260 R HN 0.681 nan 8.270 nan 0.000 0.436 261 S N -1.385 114.358 115.700 0.072 0.000 2.547 261 S HA 0.081 4.551 4.470 0.000 0.000 0.235 261 S C 1.429 176.045 174.600 0.027 0.000 0.980 261 S CA 0.662 58.879 58.200 0.029 0.000 0.941 261 S CB -0.171 63.026 63.200 -0.004 0.000 0.763 261 S HN 0.624 nan 8.310 nan 0.000 0.532 262 G N 0.420 109.254 108.800 0.055 0.000 2.175 262 G HA2 -0.096 3.864 3.960 0.000 0.000 0.244 262 G HA3 -0.096 3.864 3.960 0.000 0.000 0.244 262 G C 0.269 175.200 174.900 0.051 0.000 0.982 262 G CA -0.030 45.096 45.100 0.042 0.000 0.641 262 G HN 1.275 nan 8.290 nan 0.000 0.527 263 A N -0.308 122.549 122.820 0.060 0.000 2.366 263 A HA 0.773 5.093 4.320 0.000 0.000 0.249 263 A C 0.419 178.087 177.584 0.140 0.000 1.084 263 A CA 0.429 52.476 52.037 0.018 0.000 0.794 263 A CB 0.453 19.366 19.000 -0.144 0.000 1.034 263 A HN 0.965 nan 8.150 nan 0.000 0.491 264 L N 0.464 121.736 121.223 0.082 0.000 2.309 264 L HA 0.735 5.075 4.340 0.000 0.000 0.261 264 L C 0.118 177.058 176.870 0.116 0.000 1.021 264 L CA -0.534 54.389 54.840 0.139 0.000 0.823 264 L CB 2.517 44.620 42.059 0.073 0.000 1.366 264 L HN 0.929 nan 8.230 nan 0.000 0.423 265 S N -0.888 114.906 115.700 0.156 0.000 2.550 265 S HA 0.686 5.156 4.470 0.000 0.000 0.270 265 S C -1.386 173.270 174.600 0.093 0.000 1.145 265 S CA -0.879 57.376 58.200 0.093 0.000 0.852 265 S CB 1.778 65.044 63.200 0.109 0.000 1.119 265 S HN 0.816 nan 8.310 nan 0.000 0.465 266 H N -1.015 117.966 119.070 -0.149 0.000 2.934 266 H HA 0.832 5.388 4.556 0.000 0.000 0.340 266 H C -0.272 174.819 175.328 -0.395 0.000 1.008 266 H CA -0.795 55.105 56.048 -0.248 0.000 1.317 266 H CB 1.194 30.855 29.762 -0.167 0.000 1.670 266 H HN 1.002 nan 8.280 nan 0.000 0.516 267 G N 1.079 109.408 108.800 -0.786 0.000 2.725 267 G HA2 0.813 4.773 3.960 0.000 0.000 0.288 267 G HA3 0.813 4.773 3.960 0.000 0.000 0.288 267 G C -1.597 172.456 174.900 -1.412 0.000 1.399 267 G CA -0.722 43.751 45.100 -1.046 0.000 0.859 267 G HN 1.045 nan 8.290 nan 0.000 0.479 268 A N -0.512 121.693 122.820 -1.025 0.000 2.612 268 A HA 0.908 5.228 4.320 0.000 0.000 0.293 268 A C -0.404 177.139 177.584 -0.068 0.000 1.075 268 A CA 0.085 51.778 52.037 -0.574 0.000 0.680 268 A CB 1.434 20.297 19.000 -0.228 0.000 1.279 268 A HN 2.116 nan 8.150 nan 0.000 0.411 269 S N -0.152 115.670 115.700 0.203 0.000 2.548 269 S HA 0.878 5.348 4.470 0.000 0.000 0.286 269 S C -0.555 174.060 174.600 0.025 0.000 1.098 269 S CA -0.246 58.051 58.200 0.161 0.000 0.930 269 S CB 1.682 65.010 63.200 0.214 0.000 1.070 269 S HN 1.953 nan 8.310 nan 0.000 0.480 270 S N 0.680 116.363 115.700 -0.029 0.000 2.540 270 S HA 0.618 5.088 4.470 0.000 0.000 0.275 270 S C -1.325 173.280 174.600 0.009 0.000 1.123 270 S CA -0.493 57.682 58.200 -0.040 0.000 0.907 270 S CB 1.059 64.262 63.200 0.005 0.000 1.081 270 S HN 0.715 nan 8.310 nan 0.000 0.476 271 Y N 2.219 122.494 120.300 -0.041 0.000 2.467 271 Y HA 0.280 4.830 4.550 0.000 0.000 0.250 271 Y C 1.926 177.892 175.900 0.111 0.000 1.155 271 Y CA 0.132 58.262 58.100 0.050 0.000 1.249 271 Y CB 0.500 39.047 38.460 0.145 0.000 1.146 271 Y HN 0.728 nan 8.280 nan 0.000 0.524 272 S N -1.812 114.001 115.700 0.188 0.000 2.650 272 S HA 0.233 4.703 4.470 0.000 0.000 0.240 272 S C 0.402 175.069 174.600 0.112 0.000 1.007 272 S CA -0.183 58.122 58.200 0.175 0.000 0.984 272 S CB -0.277 63.014 63.200 0.151 0.000 0.910 272 S HN 0.161 nan 8.310 nan 0.000 0.509 273 T N 0.157 114.767 114.554 0.094 0.000 2.900 273 T HA 0.620 4.970 4.350 0.000 0.000 0.295 273 T C 0.062 174.797 174.700 0.058 0.000 1.044 273 T CA -0.638 61.500 62.100 0.063 0.000 0.995 273 T CB 1.323 70.217 68.868 0.044 0.000 1.072 273 T HN 0.224 nan 8.240 nan 0.000 0.473 274 T N 0.330 114.909 114.554 0.042 0.000 2.663 274 T HA 0.212 4.562 4.350 0.000 0.000 0.325 274 T C 0.469 175.179 174.700 0.017 0.000 1.059 274 T CA -0.624 61.495 62.100 0.032 0.000 1.039 274 T CB -0.655 68.227 68.868 0.023 0.000 0.996 274 T HN 0.777 nan 8.240 nan 0.000 0.539 275 T N 2.620 117.177 114.554 0.006 0.000 2.596 275 T HA 0.187 4.537 4.350 0.000 0.000 0.252 275 T C 0.049 174.727 174.700 -0.036 0.000 1.033 275 T CA 0.312 62.399 62.100 -0.021 0.000 1.215 275 T CB -0.781 68.071 68.868 -0.026 0.000 1.011 275 T HN 0.745 nan 8.240 nan 0.000 0.498 276 T N 2.834 117.357 114.554 -0.052 0.000 2.937 276 T HA 0.475 4.825 4.350 0.000 0.000 0.297 276 T C -0.277 174.359 174.700 -0.106 0.000 0.991 276 T CA -0.736 61.326 62.100 -0.063 0.000 0.990 276 T CB 1.621 70.469 68.868 -0.034 0.000 0.991 276 T HN 0.415 nan 8.240 nan 0.000 0.440 277 S N 3.141 118.746 115.700 -0.159 0.000 2.383 277 S HA 0.506 4.976 4.470 0.000 0.000 0.196 277 S C -0.692 173.712 174.600 -0.327 0.000 1.364 277 S CA -0.751 57.284 58.200 -0.275 0.000 1.212 277 S CB 0.092 63.094 63.200 -0.329 0.000 1.171 277 S HN 0.669 nan 8.310 nan 0.000 0.456 278 R N 4.104 124.451 120.500 -0.256 0.000 2.502 278 R HA 0.549 4.889 4.340 0.000 0.000 0.300 278 R C -1.684 174.649 176.300 0.055 0.000 0.984 278 R CA -0.452 55.547 56.100 -0.169 0.000 0.882 278 R CB 0.900 31.158 30.300 -0.071 0.000 1.180 278 R HN 0.518 nan 8.270 nan 0.000 0.444 279 F N 2.154 122.066 119.950 -0.064 0.000 2.508 279 F HA 0.439 4.966 4.527 0.000 0.000 0.325 279 F C 0.296 176.046 175.800 -0.083 0.000 1.090 279 F CA -1.199 56.751 58.000 -0.084 0.000 0.945 279 F CB 2.501 41.458 39.000 -0.072 0.000 1.156 279 F HN 0.514 nan 8.300 nan 0.000 0.463 280 S N 1.764 117.514 115.700 0.084 0.000 2.538 280 S HA 0.801 5.271 4.470 0.000 0.000 0.288 280 S C -1.406 173.169 174.600 -0.043 0.000 1.108 280 S CA -0.677 57.530 58.200 0.011 0.000 0.971 280 S CB 1.865 65.056 63.200 -0.014 0.000 1.041 280 S HN 0.351 nan 8.310 nan 0.000 0.483 281 V N 3.229 123.118 119.914 -0.041 0.000 2.443 281 V HA 0.464 4.584 4.120 0.000 0.000 0.293 281 V C -0.584 175.476 176.094 -0.056 0.000 1.021 281 V CA -0.579 61.676 62.300 -0.075 0.000 0.848 281 V CB 1.333 33.105 31.823 -0.085 0.000 0.998 281 V HN 0.963 nan 8.190 nan 0.000 0.424 282 Q N 2.534 122.299 119.800 -0.058 0.000 2.290 282 Q HA 0.679 5.019 4.340 0.000 0.000 0.259 282 Q C 0.381 176.352 176.000 -0.049 0.000 0.941 282 Q CA -0.198 55.580 55.803 -0.042 0.000 0.912 282 Q CB 2.330 31.050 28.738 -0.029 0.000 1.244 282 Q HN 0.933 nan 8.270 nan 0.000 0.441 283 G N 0.868 109.644 108.800 -0.040 0.000 2.932 283 G HA2 0.245 4.205 3.960 0.000 0.000 0.283 283 G HA3 0.245 4.205 3.960 0.000 0.000 0.283 283 G C -0.164 174.718 174.900 -0.030 0.000 1.336 283 G CA -0.660 44.416 45.100 -0.041 0.000 1.056 283 G HN 0.721 nan 8.290 nan 0.000 0.522 284 D N -1.212 119.172 120.400 -0.028 0.000 2.323 284 D HA 0.005 4.645 4.640 0.000 0.000 0.209 284 D C 1.607 177.896 176.300 -0.019 0.000 0.973 284 D CA 0.834 54.821 54.000 -0.022 0.000 0.874 284 D CB 0.344 41.132 40.800 -0.021 0.000 0.930 284 D HN 0.397 nan 8.370 nan 0.000 0.521 285 K N -0.292 120.096 120.400 -0.020 0.000 2.141 285 K HA 0.463 4.783 4.320 0.000 0.000 0.202 285 K C 0.685 177.276 176.600 -0.015 0.000 1.045 285 K CA 0.892 57.169 56.287 -0.016 0.000 0.971 285 K CB 0.471 32.961 32.500 -0.016 0.000 0.795 285 K HN 0.191 nan 8.250 nan 0.000 0.459 286 A N 0.165 122.974 122.820 -0.018 0.000 2.557 286 A HA 0.586 4.906 4.320 0.000 0.000 0.292 286 A C -1.628 175.945 177.584 -0.018 0.000 1.139 286 A CA -0.685 51.343 52.037 -0.015 0.000 0.665 286 A CB 1.438 20.430 19.000 -0.012 0.000 1.285 286 A HN -0.114 nan 8.150 nan 0.000 0.433 287 V N 0.750 120.655 119.914 -0.015 0.000 2.540 287 V HA 0.551 4.671 4.120 0.000 0.000 0.302 287 V C -0.790 175.297 176.094 -0.011 0.000 1.035 287 V CA -0.447 61.843 62.300 -0.016 0.000 0.873 287 V CB 1.336 33.151 31.823 -0.013 0.000 0.992 287 V HN 0.893 nan 8.190 nan 0.000 0.428 288 L N 5.878 127.094 121.223 -0.012 0.000 2.307 288 L HA 0.743 5.083 4.340 0.000 0.000 0.282 288 L C -0.892 175.983 176.870 0.008 0.000 1.051 288 L CA -0.098 54.741 54.840 -0.001 0.000 0.804 288 L CB 1.358 43.417 42.059 -0.000 0.000 1.197 288 L HN 0.638 nan 8.230 nan 0.000 0.431 289 L N 6.005 127.236 121.223 0.013 0.000 2.372 289 L HA 0.604 4.944 4.340 0.000 0.000 0.274 289 L C -1.213 175.666 176.870 0.015 0.000 0.988 289 L CA -0.262 54.587 54.840 0.015 0.000 0.833 289 L CB 1.546 43.606 42.059 0.003 0.000 1.236 289 L HN 0.702 nan 8.230 nan 0.000 0.410 290 M N 4.886 124.501 119.600 0.024 0.000 2.044 290 M HA 0.431 4.911 4.480 0.000 0.000 0.333 290 M C -1.270 174.978 176.300 -0.087 0.000 1.004 290 M CA -0.269 55.023 55.300 -0.012 0.000 0.954 290 M CB 1.196 33.813 32.600 0.029 0.000 1.468 290 M HN 0.499 nan 8.290 nan 0.000 0.414 291 D N 5.426 125.780 120.400 -0.077 0.000 2.452 291 D HA 0.330 4.970 4.640 0.000 0.000 0.226 291 D C -2.758 173.502 176.300 -0.066 0.000 1.366 291 D CA -0.989 52.954 54.000 -0.094 0.000 0.986 291 D CB 2.289 43.050 40.800 -0.065 0.000 1.420 291 D HN 0.179 nan 8.370 nan 0.000 0.583 292 P HA 0.284 nan 4.420 nan 0.000 0.275 292 P C -0.082 177.109 177.300 -0.182 0.000 1.228 292 P CA -0.355 62.662 63.100 -0.139 0.000 0.786 292 P CB 1.883 33.518 31.700 -0.109 0.000 0.927 293 A N 2.872 125.493 122.820 -0.331 0.000 1.924 293 A HA 0.069 4.389 4.320 0.000 0.000 0.211 293 A C 1.385 178.775 177.584 -0.323 0.000 1.198 293 A CA 1.501 53.278 52.037 -0.434 0.000 0.657 293 A CB -0.721 17.625 19.000 -1.090 0.000 0.852 293 A HN 0.616 nan 8.150 nan 0.000 0.454 294 T N -2.532 111.800 114.554 -0.371 0.000 3.533 294 T HA 0.517 4.867 4.350 0.000 0.000 0.275 294 T C 0.477 174.989 174.700 -0.314 0.000 1.000 294 T CA 0.308 62.255 62.100 -0.254 0.000 1.015 294 T CB -0.029 68.674 68.868 -0.275 0.000 1.153 294 T HN 0.468 nan 8.240 nan 0.000 0.504 295 G N -0.206 108.444 108.800 -0.251 0.000 2.580 295 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 295 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 295 G C 0.186 174.966 174.900 -0.201 0.000 1.212 295 G CA -0.918 44.005 45.100 -0.295 0.000 0.939 295 G HN 0.450 nan 8.290 nan 0.000 0.513 296 Y N -0.753 119.320 120.300 -0.379 0.000 2.263 296 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 296 Y C 0.459 176.105 175.900 -0.423 0.000 1.130 296 Y CA 0.303 58.145 58.100 -0.430 0.000 1.179 296 Y CB 0.043 38.023 38.460 -0.799 0.000 0.998 296 Y HN 0.385 nan 8.280 nan 0.000 0.532 297 Y N -0.705 119.763 120.300 0.280 0.000 2.528 297 Y HA 0.357 4.907 4.550 0.000 0.000 0.335 297 Y C 0.154 176.110 175.900 0.094 0.000 1.093 297 Y CA -2.652 55.556 58.100 0.182 0.000 1.134 297 Y CB 0.171 38.724 38.460 0.155 0.000 1.253 297 Y HN -0.227 nan 8.280 nan 0.000 0.478 298 Q N 2.441 122.377 119.800 0.227 0.000 2.810 298 Q HA -0.223 4.117 4.340 0.000 0.000 0.213 298 Q C -1.061 174.983 176.000 0.074 0.000 1.337 298 Q CA 0.446 56.324 55.803 0.124 0.000 0.734 298 Q CB -0.725 28.080 28.738 0.112 0.000 0.854 298 Q HN 0.595 nan 8.270 nan 0.000 0.368 299 N N 3.193 121.914 118.700 0.035 0.000 2.513 299 N HA 0.352 5.092 4.740 0.000 0.000 0.274 299 N C -0.592 174.920 175.510 0.003 0.000 1.189 299 N CA -0.226 52.822 53.050 -0.003 0.000 0.975 299 N CB 0.622 39.094 38.487 -0.024 0.000 1.157 299 N HN 0.409 nan 8.380 nan 0.000 0.465 300 L N 2.370 123.586 121.223 -0.013 0.000 2.365 300 L HA 0.590 4.930 4.340 0.000 0.000 0.273 300 L C 0.145 177.011 176.870 -0.007 0.000 1.000 300 L CA -0.682 54.156 54.840 -0.004 0.000 0.819 300 L CB 1.310 43.367 42.059 -0.004 0.000 1.284 300 L HN 0.520 nan 8.230 nan 0.000 0.418 301 I N 0.492 121.065 120.570 0.005 0.000 2.647 301 I HA 0.860 5.030 4.170 0.000 0.000 0.295 301 I C -0.297 175.826 176.117 0.009 0.000 1.078 301 I CA -0.395 60.911 61.300 0.010 0.000 1.048 301 I CB 2.418 40.431 38.000 0.022 0.000 1.239 301 I HN 0.624 nan 8.210 nan 0.000 0.421 302 S N 3.686 119.391 115.700 0.008 0.000 2.579 302 S HA 0.824 5.294 4.470 0.000 0.000 0.272 302 S C -1.091 173.512 174.600 0.004 0.000 1.141 302 S CA -0.741 57.462 58.200 0.005 0.000 0.843 302 S CB 1.978 65.180 63.200 0.002 0.000 1.122 302 S HN 0.607 nan 8.310 nan 0.000 0.468 303 V N 1.627 121.543 119.914 0.002 0.000 2.495 303 V HA 0.568 4.688 4.120 0.000 0.000 0.298 303 V C -1.049 175.043 176.094 -0.002 0.000 1.031 303 V CA -0.556 61.744 62.300 -0.000 0.000 0.871 303 V CB 1.623 33.446 31.823 -0.001 0.000 0.988 303 V HN 0.935 nan 8.190 nan 0.000 0.432 304 Q N 2.271 122.069 119.800 -0.004 0.000 2.333 304 Q HA 0.668 5.008 4.340 0.000 0.000 0.268 304 Q C -0.626 175.370 176.000 -0.006 0.000 1.007 304 Q CA -0.283 55.517 55.803 -0.005 0.000 0.810 304 Q CB 2.131 30.867 28.738 -0.005 0.000 1.264 304 Q HN 0.846 nan 8.270 nan 0.000 0.452 305 T N 1.508 116.058 114.554 -0.006 0.000 2.841 305 T HA 0.509 4.859 4.350 0.000 0.000 0.283 305 T C -2.430 172.267 174.700 -0.006 0.000 1.000 305 T CA -1.886 60.210 62.100 -0.007 0.000 0.977 305 T CB 1.169 70.033 68.868 -0.006 0.000 0.979 305 T HN 0.255 nan 8.240 nan 0.000 0.446 306 P HA 0.349 nan 4.420 nan 0.000 0.254 306 P C 0.765 178.062 177.300 -0.005 0.000 1.186 306 P CA 1.232 64.328 63.100 -0.006 0.000 0.868 306 P CB -0.542 31.153 31.700 -0.007 0.000 0.856 323 N N 0.607 119.350 118.700 0.072 0.000 2.293 323 N HA -0.153 4.587 4.740 0.000 0.000 0.253 323 N C 1.515 177.044 175.510 0.030 0.000 1.248 323 N CA 0.246 53.339 53.050 0.071 0.000 0.845 323 N CB 0.901 39.474 38.487 0.143 0.000 1.073 323 N HN 0.383 nan 8.380 nan 0.000 0.464 324 Q N 1.414 121.170 119.800 -0.073 0.000 2.103 324 Q HA -0.331 4.009 4.340 0.000 0.000 0.213 324 Q C 1.028 176.952 176.000 -0.128 0.000 1.008 324 Q CA 1.870 57.594 55.803 -0.131 0.000 0.879 324 Q CB -0.746 27.802 28.738 -0.316 0.000 0.946 324 Q HN 0.689 nan 8.270 nan 0.000 0.413 325 F N 1.991 121.959 119.950 0.030 0.000 2.043 325 F HA -0.233 4.294 4.527 0.000 0.000 0.297 325 F C 2.833 178.550 175.800 -0.138 0.000 1.121 325 F CA 1.532 59.492 58.000 -0.067 0.000 1.199 325 F CB -1.046 37.877 39.000 -0.127 0.000 0.968 325 F HN 0.054 nan 8.300 nan 0.000 0.478 326 S N 0.223 115.978 115.700 0.092 0.000 2.354 326 S HA -0.244 4.226 4.470 0.000 0.000 0.219 326 S C 2.373 176.959 174.600 -0.023 0.000 1.035 326 S CA 1.324 59.518 58.200 -0.010 0.000 1.037 326 S CB -1.109 62.113 63.200 0.036 0.000 0.956 326 S HN 0.392 nan 8.310 nan 0.000 0.428 327 A N 1.037 123.870 122.820 0.021 0.000 2.042 327 A HA -0.281 4.039 4.320 0.000 0.000 0.222 327 A C 2.097 179.614 177.584 -0.112 0.000 1.167 327 A CA 2.077 54.133 52.037 0.031 0.000 0.649 327 A CB -0.730 18.339 19.000 0.114 0.000 0.809 327 A HN 0.625 nan 8.150 nan 0.000 0.457 328 Q N -0.543 119.144 119.800 -0.189 0.000 2.020 328 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 328 Q C 2.064 177.898 176.000 -0.276 0.000 0.974 328 Q CA 1.298 56.829 55.803 -0.453 0.000 0.829 328 Q CB -0.198 28.420 28.738 -0.201 0.000 0.894 328 Q HN 0.695 nan 8.270 nan 0.000 0.433 329 L N 0.858 121.970 121.223 -0.186 0.000 1.989 329 L HA -0.223 4.117 4.340 0.000 0.000 0.211 329 L C 2.015 178.905 176.870 0.032 0.000 1.071 329 L CA 1.366 56.113 54.840 -0.155 0.000 0.749 329 L CB -0.506 41.293 42.059 -0.434 0.000 0.890 329 L HN 0.209 nan 8.230 nan 0.000 0.431 330 D N -1.513 118.897 120.400 0.016 0.000 2.351 330 D HA -0.182 4.458 4.640 0.000 0.000 0.216 330 D C 1.983 178.259 176.300 -0.040 0.000 0.968 330 D CA 0.742 54.780 54.000 0.064 0.000 0.899 330 D CB -0.149 40.736 40.800 0.142 0.000 0.907 330 D HN 0.358 nan 8.370 nan 0.000 0.514 331 H N 0.027 118.987 119.070 -0.184 0.000 2.403 331 H HA -0.038 4.518 4.556 0.000 0.000 0.298 331 H C 2.000 177.181 175.328 -0.245 0.000 1.059 331 H CA 0.583 56.498 56.048 -0.222 0.000 1.363 331 H CB 0.114 29.631 29.762 -0.409 0.000 1.410 331 H HN 0.109 nan 8.280 nan 0.000 0.528 332 L N 1.172 122.255 121.223 -0.234 0.000 2.109 332 L HA 0.026 4.366 4.340 0.000 0.000 0.207 332 L C 2.592 179.018 176.870 -0.739 0.000 1.086 332 L CA 1.822 56.467 54.840 -0.327 0.000 0.760 332 L CB -1.140 40.840 42.059 -0.131 0.000 0.910 332 L HN 0.248 nan 8.230 nan 0.000 0.437 333 A N -0.162 122.044 122.820 -1.024 0.000 1.842 333 A HA -0.286 4.034 4.320 0.000 0.000 0.217 333 A C 2.131 179.280 177.584 -0.724 0.000 1.206 333 A CA 2.074 53.194 52.037 -1.529 0.000 0.630 333 A CB -1.017 17.483 19.000 -0.833 0.000 0.839 333 A HN 0.569 nan 8.150 nan 0.000 0.447 334 E N -0.345 119.548 120.200 -0.512 0.000 2.114 334 E HA -0.209 4.141 4.350 0.000 0.000 0.199 334 E C 2.251 178.650 176.600 -0.336 0.000 1.008 334 E CA 1.235 57.392 56.400 -0.404 0.000 0.810 334 E CB -0.387 29.111 29.700 -0.338 0.000 0.739 334 E HN 0.630 nan 8.360 nan 0.000 0.456 335 A N 0.757 123.338 122.820 -0.399 0.000 1.892 335 A HA -0.210 4.110 4.320 0.000 0.000 0.218 335 A C 2.516 179.975 177.584 -0.208 0.000 1.188 335 A CA 1.680 53.539 52.037 -0.297 0.000 0.631 335 A CB -0.786 18.032 19.000 -0.303 0.000 0.822 335 A HN 0.145 nan 8.150 nan 0.000 0.447 336 V N 0.274 120.032 119.914 -0.260 0.000 2.244 336 V HA -0.239 3.881 4.120 0.000 0.000 0.244 336 V C 2.273 178.323 176.094 -0.073 0.000 1.042 336 V CA 1.905 64.103 62.300 -0.169 0.000 1.006 336 V CB -0.729 30.990 31.823 -0.173 0.000 0.641 336 V HN 0.586 nan 8.190 nan 0.000 0.446 337 I N 1.305 121.822 120.570 -0.089 0.000 3.055 337 I HA -0.183 3.987 4.170 0.000 0.000 0.277 337 I C 1.087 177.160 176.117 -0.072 0.000 1.306 337 I CA 1.129 62.389 61.300 -0.066 0.000 1.426 337 I CB -0.391 37.536 38.000 -0.121 0.000 1.081 337 I HN 0.465 nan 8.210 nan 0.000 0.502 338 N N -0.182 118.469 118.700 -0.081 0.000 2.081 338 N HA 0.050 4.790 4.740 0.000 0.000 0.230 338 N C 0.845 176.331 175.510 -0.041 0.000 1.351 338 N CA 0.858 53.872 53.050 -0.061 0.000 0.840 338 N CB -0.107 38.333 38.487 -0.079 0.000 1.189 338 N HN 0.345 nan 8.380 nan 0.000 0.503 339 N N 0.109 118.790 118.700 -0.032 0.000 2.765 339 N HA -0.292 4.448 4.740 0.000 0.000 0.248 339 N C 0.501 176.003 175.510 -0.014 0.000 1.063 339 N CA 2.015 55.061 53.050 -0.006 0.000 0.862 339 N CB -2.294 36.197 38.487 0.007 0.000 1.145 339 N HN 0.719 nan 8.380 nan 0.000 0.581 340 K N 1.216 121.593 120.400 -0.039 0.000 2.298 340 K HA 0.617 4.937 4.320 0.000 0.000 0.280 340 K C -1.675 174.907 176.600 -0.029 0.000 1.032 340 K CA -0.845 55.422 56.287 -0.034 0.000 0.958 340 K CB -0.073 32.397 32.500 -0.051 0.000 0.978 340 K HN 0.626 nan 8.250 nan 0.000 0.472 341 P HA 0.110 nan 4.420 nan 0.000 0.269 341 P C -0.112 177.221 177.300 0.055 0.000 1.209 341 P CA -0.386 62.733 63.100 0.032 0.000 0.776 341 P CB 1.060 32.782 31.700 0.038 0.000 0.876 342 V N 4.002 123.976 119.914 0.100 0.000 2.834 342 V HA 0.099 4.219 4.120 0.000 0.000 0.301 342 V C 2.204 178.489 176.094 0.319 0.000 1.066 342 V CA -0.216 62.220 62.300 0.226 0.000 1.052 342 V CB 0.608 32.555 31.823 0.206 0.000 1.021 342 V HN 0.605 nan 8.190 nan 0.000 0.480 343 R N 2.385 123.204 120.500 0.531 0.000 2.115 343 R HA 0.016 4.356 4.340 0.000 0.000 0.230 343 R C 0.550 177.001 176.300 0.251 0.000 1.111 343 R CA 1.361 57.627 56.100 0.277 0.000 0.976 343 R CB 0.073 30.459 30.300 0.143 0.000 0.870 343 R HN 0.714 nan 8.270 nan 0.000 0.445 344 S N 2.803 118.712 115.700 0.349 0.000 2.252 344 S HA 0.324 4.794 4.470 0.000 0.000 0.180 344 S C -2.466 172.307 174.600 0.288 0.000 1.534 344 S CA -1.293 57.130 58.200 0.371 0.000 1.141 344 S CB 1.659 65.148 63.200 0.481 0.000 1.122 344 S HN 0.253 nan 8.310 nan 0.000 0.475 345 P HA 0.204 nan 4.420 nan 0.000 0.274 345 P C 1.009 178.429 177.300 0.200 0.000 1.256 345 P CA -0.289 62.928 63.100 0.194 0.000 0.795 345 P CB 0.648 32.442 31.700 0.157 0.000 1.038 346 G N 0.470 109.371 108.800 0.169 0.000 2.559 346 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 346 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 346 G C 1.168 176.159 174.900 0.152 0.000 1.126 346 G CA 0.414 45.608 45.100 0.156 0.000 0.778 346 G HN 0.431 nan 8.290 nan 0.000 0.543 347 E N 0.245 120.546 120.200 0.168 0.000 2.107 347 E HA -0.008 4.342 4.350 0.000 0.000 0.191 347 E C 2.215 178.963 176.600 0.246 0.000 0.982 347 E CA 1.064 57.586 56.400 0.204 0.000 0.809 347 E CB -0.044 29.786 29.700 0.218 0.000 0.756 347 E HN 0.542 nan 8.360 nan 0.000 0.459 348 E N 0.014 120.363 120.200 0.249 0.000 2.107 348 E HA -0.067 4.283 4.350 0.000 0.000 0.191 348 E C 2.052 178.755 176.600 0.172 0.000 0.982 348 E CA 1.449 57.970 56.400 0.202 0.000 0.809 348 E CB -0.574 29.272 29.700 0.243 0.000 0.756 348 E HN 0.210 nan 8.360 nan 0.000 0.459 349 G N 0.524 109.482 108.800 0.262 0.000 2.422 349 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 349 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 349 G C 1.620 176.598 174.900 0.130 0.000 1.140 349 G CA 0.863 46.122 45.100 0.264 0.000 0.775 349 G HN 0.343 nan 8.290 nan 0.000 0.545 350 M N -0.269 119.381 119.600 0.083 0.000 2.156 350 M HA -0.009 4.471 4.480 0.000 0.000 0.264 350 M C 2.629 178.908 176.300 -0.035 0.000 1.067 350 M CA 1.817 57.133 55.300 0.026 0.000 1.131 350 M CB -0.032 32.587 32.600 0.031 0.000 1.368 350 M HN 0.291 nan 8.290 nan 0.000 0.416 351 Q N 1.047 120.777 119.800 -0.116 0.000 2.077 351 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 351 Q C 1.312 177.262 176.000 -0.085 0.000 0.989 351 Q CA 2.578 58.233 55.803 -0.247 0.000 0.853 351 Q CB -0.478 27.721 28.738 -0.897 0.000 0.907 351 Q HN 0.513 nan 8.270 nan 0.000 0.418 352 D N -0.976 119.392 120.400 -0.053 0.000 2.084 352 D HA -0.124 4.516 4.640 0.000 0.000 0.194 352 D C 1.929 178.217 176.300 -0.021 0.000 0.990 352 D CA 1.539 55.529 54.000 -0.017 0.000 0.826 352 D CB -0.294 40.546 40.800 0.067 0.000 0.971 352 D HN 0.187 nan 8.370 nan 0.000 0.453 353 V N 0.746 120.661 119.914 0.002 0.000 2.332 353 V HA -0.249 3.871 4.120 0.000 0.000 0.248 353 V C 2.560 178.644 176.094 -0.016 0.000 1.055 353 V CA 1.738 64.034 62.300 -0.007 0.000 1.038 353 V CB -0.408 31.420 31.823 0.009 0.000 0.651 353 V HN 0.147 nan 8.190 nan 0.000 0.450 354 R N -0.508 119.980 120.500 -0.020 0.000 2.081 354 R HA -0.101 4.239 4.340 0.000 0.000 0.235 354 R C 2.300 178.686 176.300 0.143 0.000 1.131 354 R CA 1.434 57.514 56.100 -0.032 0.000 0.960 354 R CB -0.229 29.950 30.300 -0.202 0.000 0.856 354 R HN 0.449 nan 8.270 nan 0.000 0.436 355 L N 0.359 121.685 121.223 0.173 0.000 2.017 355 L HA -0.180 4.160 4.340 0.000 0.000 0.208 355 L C 2.352 179.179 176.870 -0.072 0.000 1.073 355 L CA 1.247 56.151 54.840 0.107 0.000 0.745 355 L CB -0.346 41.705 42.059 -0.013 0.000 0.894 355 L HN 0.259 nan 8.230 nan 0.000 0.432 356 I N -0.130 120.343 120.570 -0.161 0.000 2.454 356 I HA -0.311 3.859 4.170 0.000 0.000 0.254 356 I C 3.178 179.152 176.117 -0.238 0.000 1.156 356 I CA 1.332 62.424 61.300 -0.346 0.000 1.433 356 I CB -0.815 36.991 38.000 -0.323 0.000 1.082 356 I HN 0.412 nan 8.210 nan 0.000 0.432 357 Q N 1.020 120.798 119.800 -0.036 0.000 2.046 357 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 357 Q C 2.473 178.523 176.000 0.084 0.000 0.975 357 Q CA 1.769 57.613 55.803 0.067 0.000 0.836 357 Q CB -0.931 27.834 28.738 0.044 0.000 0.896 357 Q HN 0.623 nan 8.270 nan 0.000 0.428 358 A N 0.339 123.211 122.820 0.086 0.000 1.897 358 A HA 0.049 4.369 4.320 0.000 0.000 0.215 358 A C 2.363 179.965 177.584 0.029 0.000 1.181 358 A CA 1.304 53.400 52.037 0.098 0.000 0.620 358 A CB -0.331 18.761 19.000 0.155 0.000 0.821 358 A HN 0.613 nan 8.150 nan 0.000 0.443 359 I N -1.529 118.996 120.570 -0.076 0.000 2.194 359 I HA -0.309 3.861 4.170 0.000 0.000 0.246 359 I C 2.330 178.431 176.117 -0.027 0.000 1.093 359 I CA 1.494 62.720 61.300 -0.122 0.000 1.355 359 I CB -0.408 37.378 38.000 -0.356 0.000 1.046 359 I HN 0.369 nan 8.210 nan 0.000 0.413 360 Y N 0.677 120.959 120.300 -0.029 0.000 2.242 360 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 360 Y C 2.573 178.477 175.900 0.007 0.000 1.137 360 Y CA 1.099 59.189 58.100 -0.017 0.000 1.181 360 Y CB -0.692 37.752 38.460 -0.026 0.000 0.989 360 Y HN 0.245 nan 8.280 nan 0.000 0.527 361 E N -0.127 120.178 120.200 0.175 0.000 2.051 361 E HA -0.218 4.132 4.350 0.000 0.000 0.192 361 E C 2.395 179.055 176.600 0.100 0.000 0.991 361 E CA 1.107 57.576 56.400 0.115 0.000 0.799 361 E CB -0.133 29.625 29.700 0.096 0.000 0.748 361 E HN 0.370 nan 8.360 nan 0.000 0.449 362 A N 1.258 124.134 122.820 0.093 0.000 1.883 362 A HA -0.166 4.154 4.320 0.000 0.000 0.217 362 A C 2.400 180.052 177.584 0.113 0.000 1.186 362 A CA 2.051 54.141 52.037 0.089 0.000 0.624 362 A CB -0.859 18.187 19.000 0.077 0.000 0.822 362 A HN 0.416 nan 8.150 nan 0.000 0.444 363 A N -0.522 122.378 122.820 0.133 0.000 1.972 363 A HA -0.163 4.157 4.320 0.000 0.000 0.219 363 A C 2.240 179.894 177.584 0.117 0.000 1.169 363 A CA 1.801 53.925 52.037 0.144 0.000 0.635 363 A CB -0.453 18.634 19.000 0.145 0.000 0.810 363 A HN 0.603 nan 8.150 nan 0.000 0.446 364 R N -0.370 120.190 120.500 0.101 0.000 2.062 364 R HA -0.104 4.236 4.340 0.000 0.000 0.229 364 R C 2.300 178.644 176.300 0.074 0.000 1.128 364 R CA 2.076 58.220 56.100 0.073 0.000 0.960 364 R CB -0.469 29.866 30.300 0.058 0.000 0.855 364 R HN 0.592 nan 8.270 nan 0.000 0.432 365 T N -3.229 111.371 114.554 0.075 0.000 3.043 365 T HA 0.128 4.478 4.350 0.000 0.000 0.263 365 T C 1.267 176.010 174.700 0.073 0.000 1.094 365 T CA 0.644 62.784 62.100 0.066 0.000 1.127 365 T CB 0.106 69.008 68.868 0.057 0.000 0.905 365 T HN 0.456 nan 8.240 nan 0.000 0.490 366 G N 0.969 109.825 108.800 0.094 0.000 2.221 366 G HA2 0.144 4.104 3.960 0.000 0.000 0.265 366 G HA3 0.144 4.104 3.960 0.000 0.000 0.265 366 G C 0.102 175.042 174.900 0.067 0.000 1.041 366 G CA 0.529 45.688 45.100 0.099 0.000 0.807 366 G HN 1.101 nan 8.290 nan 0.000 0.502 367 R N -0.621 119.916 120.500 0.062 0.000 2.764 367 R HA 0.953 5.293 4.340 0.000 0.000 0.270 367 R C -2.761 173.563 176.300 0.041 0.000 1.014 367 R CA -0.672 55.454 56.100 0.043 0.000 0.904 367 R CB 0.611 30.932 30.300 0.035 0.000 1.236 367 R HN 0.316 nan 8.270 nan 0.000 0.466 368 P HA 0.499 nan 4.420 nan 0.000 0.275 368 P C -0.744 176.566 177.300 0.016 0.000 1.270 368 P CA -0.199 62.910 63.100 0.016 0.000 0.791 368 P CB 0.821 32.520 31.700 -0.002 0.000 1.089 369 V N 0.748 120.662 119.914 0.000 0.000 2.711 369 V HA 0.216 4.336 4.120 0.000 0.000 0.304 369 V C 0.086 176.158 176.094 -0.036 0.000 1.097 369 V CA -0.847 61.457 62.300 0.007 0.000 0.906 369 V CB 1.536 33.379 31.823 0.034 0.000 1.015 369 V HN 0.606 nan 8.190 nan 0.000 0.427 370 N N 2.625 121.311 118.700 -0.024 0.000 2.513 370 N HA 0.156 4.896 4.740 0.000 0.000 0.268 370 N C 0.684 176.113 175.510 -0.135 0.000 1.180 370 N CA 0.827 53.834 53.050 -0.072 0.000 0.948 370 N CB 1.746 40.222 38.487 -0.019 0.000 1.083 370 N HN 0.917 nan 8.380 nan 0.000 0.455 371 T N -1.319 113.008 114.554 -0.379 0.000 3.209 371 T HA 0.058 4.408 4.350 0.000 0.000 0.295 371 T C 0.066 174.091 174.700 -1.125 0.000 0.977 371 T CA -0.517 60.987 62.100 -0.992 0.000 0.922 371 T CB -0.067 68.211 68.868 -0.983 0.000 1.152 371 T HN 0.297 nan 8.240 nan 0.000 0.527 372 D N 2.480 122.582 120.400 -0.497 0.000 2.600 372 D HA 0.144 4.784 4.640 0.000 0.000 0.226 372 D C -0.202 176.033 176.300 -0.110 0.000 1.119 372 D CA -0.736 53.076 54.000 -0.314 0.000 1.051 372 D CB -0.479 40.227 40.800 -0.156 0.000 1.106 372 D HN 0.727 nan 8.370 nan 0.000 0.491 373 W N 1.631 122.952 121.300 0.035 0.000 2.616 373 W HA 0.512 5.172 4.660 0.000 0.000 0.419 373 W C 1.066 177.627 176.519 0.070 0.000 0.835 373 W CA -1.368 56.004 57.345 0.046 0.000 2.483 373 W CB -0.788 28.698 29.460 0.043 0.000 1.289 373 W HN 0.228 nan 8.180 nan 0.000 0.755 374 G N 0.737 109.675 108.800 0.231 0.000 2.212 374 G HA2 -0.440 3.520 3.960 0.000 0.000 0.267 374 G HA3 -0.440 3.520 3.960 0.000 0.000 0.267 374 G C 0.194 175.234 174.900 0.232 0.000 1.002 374 G CA 0.595 45.808 45.100 0.189 0.000 0.729 374 G HN 0.665 nan 8.290 nan 0.000 0.517 375 Y N -0.240 120.231 120.300 0.285 0.000 2.652 375 Y HA 0.369 4.919 4.550 0.000 0.000 0.344 375 Y C 0.361 176.346 175.900 0.141 0.000 1.254 375 Y CA 0.466 58.715 58.100 0.248 0.000 1.480 375 Y CB 0.995 39.660 38.460 0.342 0.000 1.345 375 Y HN 0.573 nan 8.280 nan 0.000 0.617 376 V N 7.657 126.936 119.914 -1.059 0.000 2.567 376 V HA 0.381 4.501 4.120 0.000 0.000 0.298 376 V C -0.926 174.624 176.094 -0.905 0.000 1.047 376 V CA -1.034 60.851 62.300 -0.692 0.000 0.880 376 V CB 1.270 32.914 31.823 -0.298 0.000 1.009 376 V HN 0.839 nan 8.190 nan 0.000 0.429 377 R N 4.628 124.779 120.500 -0.582 0.000 2.474 377 R HA 0.207 4.547 4.340 0.000 0.000 0.339 377 R C 0.546 176.659 176.300 -0.312 0.000 1.033 377 R CA 0.830 56.670 56.100 -0.434 0.000 0.997 377 R CB 0.425 30.224 30.300 -0.836 0.000 0.963 377 R HN 1.049 nan 8.270 nan 0.000 0.438 378 Q N 1.861 121.535 119.800 -0.210 0.000 2.256 378 Q HA 0.268 4.608 4.340 0.000 0.000 0.281 378 Q C 1.290 177.232 176.000 -0.097 0.000 1.162 378 Q CA 0.578 56.307 55.803 -0.122 0.000 0.943 378 Q CB -0.177 28.527 28.738 -0.057 0.000 1.195 378 Q HN 0.882 nan 8.270 nan 0.000 0.403 379 G N 0.413 109.157 108.800 -0.093 0.000 2.399 379 G HA2 0.237 4.197 3.960 0.000 0.000 0.216 379 G HA3 0.237 4.197 3.960 0.000 0.000 0.216 379 G C 1.052 175.904 174.900 -0.081 0.000 1.096 379 G CA 0.746 45.807 45.100 -0.064 0.000 0.650 379 G HN 2.538 nan 8.290 nan 0.000 0.512 380 G N -1.604 107.099 108.800 -0.161 0.000 2.339 380 G HA2 0.538 4.498 3.960 0.000 0.000 0.275 380 G HA3 0.538 4.498 3.960 0.000 0.000 0.275 380 G C -0.929 173.775 174.900 -0.327 0.000 1.323 380 G CA 0.028 45.036 45.100 -0.155 0.000 0.927 380 G HN 0.974 nan 8.290 nan 0.000 0.486 381 Y N 0.000 120.255 120.300 -0.076 0.000 2.660 381 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 381 Y CA 0.000 58.017 58.100 -0.137 0.000 1.940 381 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758